Mrv0541 05061310332D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031973

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCC1CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2

> <INCHI_KEY>
BKIZJNMVTRYGSW-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.062012904010778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.33957145666666666

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
26.7348

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Thiiraneacetonitrile

> <CAS>
58130-93-1

$$$$