Mrv1533007131513572D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029638

> <DATABASE_NAME>
foodb

> <SMILES>
CSC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3

> <INCHI_KEY>
GHIADNFHCKUPJL-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.22

> <EXACT_MASS>
108.006742606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.04205092439912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)ethane-1-thiol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.6326638913333336

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.588709459796355

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.154600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)ethanethiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029638

> <GENERIC_NAME>
1-(methylthio)ethanethiol

$$$$