Mrv1572004191603182D          

  7  6  0  0  0  0            999 V2000
    3.3809    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011594

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3

> <INCHI_KEY>
LDTLDBDUBGAEDT-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.024500672

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.345065724941954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-sulfanylpropanoate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.593682428

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111911081702445

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032974535670655

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.843000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-mercaptopropionate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl 3-mercaptopropionate

> <CAS>
2935-90-2

> <SYNONYMS>
Methyl 3-sulfanylpropanoate; Propanoic acid, 3-mercapto-, methyl ester

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