Mrv0541 02241218482D          

  6  6  0  0  0  0            999 V2000
    1.0721    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.6600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000914

> <DATABASE_NAME>
foodb

> <SMILES>
SC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H

> <INCHI_KEY>
SWEDAZLCYJDAGW-UHFFFAOYSA-N

> <FORMULA>
C4H4S2

> <MOLECULAR_WEIGHT>
116.205

> <EXACT_MASS>
115.975441508

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.580812313657258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-2-thiol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.0128909203333327

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.852893391723534

> <JCHEM_PKA_STRONGEST_BASIC>
-8.334776893209783

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.3335

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-2-thiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000914

> <GENERIC_NAME>
2-Thiophenethiol

$$$$