Mrv2104 03172209152D          

  5  5  0  0  0  0            999 V2000
    0.6674    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.6347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002399

> <DATABASE_NAME>
phytohub

> <SMILES>
C1CCSC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2

> <INCHI_KEY>
RAOIDOHSFRTOEL-UHFFFAOYSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.17

> <EXACT_MASS>
88.034671432

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.055396094968222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiolane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.4218210396666666

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.531100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrothiophene

> <JCHEM_VEBER_RULE>
1

$$$$