Mrv0541 05061306022D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004658

> <DATABASE_NAME>
chemdb

> <SMILES>
SCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2

> <INCHI_KEY>
ULIKDJVNUXNQHS-UHFFFAOYSA-N

> <FORMULA>
C3H6S

> <MOLECULAR_WEIGHT>
74.145

> <EXACT_MASS>
74.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.360626269018784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ene-1-thiol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4640421506666665

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.00341288727551

> <JCHEM_PKA_STRONGEST_BASIC>
-9.69940790128264

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.4526

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl mercaptan

> <JCHEM_VEBER_RULE>
1

> <NAME>
ALLYL MERCAPTAN

> <CAS>
870-23-5

> <SYNONYMS>
2-Propene-1-thiol

$$$$