Showing metabocard for Bis(2-hydroxyethyl) trisulfide (MMDBc0018201)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:26:34 UTC
Update Date2022-08-31 06:43:34 UTC
Metabolite IDMMDBc0018201
Metabolite Identification
Common NameBis(2-hydroxyethyl) trisulfide
Description2-{[(2-hydroxyethyl)sulfanyl]disulfanyl}ethan-1-ol belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). 2-{[(2-hydroxyethyl)sulfanyl]disulfanyl}ethan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecaa82da90>


  Mrv1533004241500382D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecaa82da90>

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3D SDF for #<Metabolite:0x00007fecaa82da90>

  Mrv1533004241500382D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018201

> <DATABASE_NAME>
MIME

> <SMILES>
OCCSSSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S3/c5-1-3-7-9-8-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
PSTIDNOIODJAFC-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S3

> <MOLECULAR_WEIGHT>
186.3

> <EXACT_MASS>
185.984293084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.551829269637125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2-hydroxyethyl)sulfanyl]disulfanyl}ethan-1-ol

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.05539878433333326

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.706151750773422

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10381556290271

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6217205526829277

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
45.6528

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2-hydroxyethyl)sulfanyl]disulfanyl}ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecaa82da90>
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PDB for #<Metabolite:0x00007fecaa82da90>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       9.597   4.001   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      10.931   4.771   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      12.265   4.001   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fecaa82da90>
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SMILES for #<Metabolite:0x00007fecaa82da90>
OCCSSSCCO
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INCHI for #<Metabolite:0x00007fecaa82da90>
InChI=1S/C4H10O2S3/c5-1-3-7-9-8-4-2-6/h5-6H,1-4H2
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Synonyms
ValueSource
2-{[(2-hydroxyethyl)sulphanyl]disulphanyl}ethan-1-olGenerator
Bis(2-hydroxyethyl)trisulfideMeSH
BS-1 CompoundMeSH
Molecular FormulaC4H10O2S3
Average Mass186.3
Monoisotopic Mass185.984293084
IUPAC Name2-{[(2-hydroxyethyl)sulfanyl]disulfanyl}ethan-1-ol
Traditional Name2-{[(2-hydroxyethyl)sulfanyl]disulfanyl}ethanol
CAS Registry NumberNot Available
SMILES
OCCSSSCCO
InChI Identifier
InChI=1S/C4H10O2S3/c5-1-3-7-9-8-4-2-6/h5-6H,1-4H2
InChI KeyPSTIDNOIODJAFC-UHFFFAOYSA-N