Mrv0541 02241217282D          

  5  5  0  0  0  0            999 V2000
   -0.0295    1.8609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    1.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3830    1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1563    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB019457

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1S[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+

> <INCHI_KEY>
ZMJBHCIEMIVIFZ-ZXZARUISSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.149562701017583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dimethylthiirane

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.3141852903333333

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dimethylthiirane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019457

> <GENERIC_NAME>
cis-2,3-Dimethylthiirane

$$$$