Mrv0541 05061308562D          

  9  8  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    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
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015048

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

> <INCHI_KEY>
VTAPYUYITKYXJB-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.223

> <EXACT_MASS>
148.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.79150599765791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3-sulfanylbutyl formate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.9846725210000002

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969571580568084

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816564749553866

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.26400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-sulfanylbutyl formate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015048

> <GENERIC_NAME>
3-Mercapto-3-methylbutyl formate

$$$$