Mrv1533007151515362D          

 10  9  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
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -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
    2.4454   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005647

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C(C)C(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3

> <INCHI_KEY>
YWBKQHMUWNMQOP-UHFFFAOYSA-N

> <FORMULA>
C7H14O2S

> <MOLECULAR_WEIGHT>
162.25

> <EXACT_MASS>
162.071450865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.981080797979406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-methyl-3-sulfanylbutanoate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806273721333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980231058176336

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080001145060382

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.634100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-methyl-3-sulfanylbutanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+-)-ETHYL 3-MERCAPTO-2-METHYLBUTANOATE

> <CAS>
888021-82-7

> <SYNONYMS>
(+/-)-Ethyl 3-mercapto-2-methylbutanoate; Ethyl 2-methyl-3-sulfanylbutanoate

$$$$