Mrv0541 05061306502D
7 7 0 0 0 0 999 V2000
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
5 3 2 0 0 0 0
6 2 1 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 3 1 0 0 0 0
7 4 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047657
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=CSC=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
> <INCHI_KEY>
GPSFYJDZKSRMKZ-UHFFFAOYSA-N
> <FORMULA>
C6H8S
> <MOLECULAR_WEIGHT>
112.193
> <EXACT_MASS>
112.034670946
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
12.683693120591858
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4-dimethylthiophene
> <ALOGPS_LOGP>
2.69
> <JCHEM_LOGP>
2.780530547666667
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.574081826301711
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
33.2462
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylthiophene
> <JCHEM_VEBER_RULE>
1
$$$$