Mrv0541 04261302212D          

  4  3  0  0  0  0            999 V2000
   -3.6536   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -4.4196    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
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020070

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C\S

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3/b3-2+

> <INCHI_KEY>
RIZGKEIRSQLIBK-NSCUHMNNSA-N

> <FORMULA>
C3H6S

> <MOLECULAR_WEIGHT>
74.145

> <EXACT_MASS>
74.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.410868011052024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-prop-1-ene-1-thiol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.3398408303333333

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.180491408822618

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.8474

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-prop-1-ene-1-thiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020070

> <GENERIC_NAME>
1-Propene-1-thiol

$$$$