Mrv0541 05061311492D          

  8  7  0  0  0  0            999 V2000
   -1.1270   -0.3020    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
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005649

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3

> <INCHI_KEY>
CJQWLNNCQIHKHP-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.197

> <EXACT_MASS>
134.040150254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.320070480734099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-sulfanylpropanoate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9504903826666666

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111909394694894

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041119378430155

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.5916

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ETHYL 3-MERCAPTOPROPIONATE

> <CAS>
5466-06-8

> <SYNONYMS>
Ethyl 3-mercaptopropanoic acid

$$$$