Mrv0541 02241220122D          

  9  8  0  0  0  0            999 V2000
   -1.1150   -0.2102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008361

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

> <INCHI_KEY>
HYSBJYIGYSBFQN-UHFFFAOYSA-N

> <FORMULA>
C7H12OS

> <MOLECULAR_WEIGHT>
144.235

> <EXACT_MASS>
144.060885696

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5518973988926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3-methylbut-2-en-1-yl)sulfanyl]ethan-1-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9346459740000006

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.029382828848585

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.8759

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-methylbut-2-en-1-yl)sulfanyl]ethanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008361

> <GENERIC_NAME>
S-(3-Methyl-2-butenyl) ethanethioate

$$$$