Mrv0541 05061305482D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -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
   -0.4125   -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
    1.2375   -0.7145    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003210

> <DATABASE_NAME>
foodb

> <SMILES>
CCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

> <INCHI_KEY>
APTGPWJUOYMUCE-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.197540292458818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(ethylsulfanyl)ethan-1-one

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.9302078389999999

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0166076650172595

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.506300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanethioic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003210

> <GENERIC_NAME>
S-Ethyl thioacetate

$$$$