Mrv1572004251604182D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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    1.9393    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
    1.2822    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007660

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(S)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3

> <INCHI_KEY>
NCCCTQRHFVSOMP-UHFFFAOYSA-N

> <FORMULA>
C6H8S2

> <MOLECULAR_WEIGHT>
144.25

> <EXACT_MASS>
144.006742606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.405419359396493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thiophen-2-yl)ethane-1-thiol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.6829438779999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.734187277038602

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.3374

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(thiophen-2-yl)ethanethiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2-THIENYL)ETHANETHIOL

> <CAS>
94089-02-8

$$$$