Mrv1652306031608092D          

  8  7  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044384

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NOS/c1-8-3-2-5(7)4-6/h5,7H,2-3H2,1H3

> <INCHI_KEY>
VWWOJJANXYSACS-UHFFFAOYSA-N

> <FORMULA>
C5H9NOS

> <MOLECULAR_WEIGHT>
131.19

> <EXACT_MASS>
131.040485088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.9427943107454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(methylsulfanyl)butanenitrile

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.23754772700000026

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.52116429461553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8830427375351677

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
34.9078

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-(methylsulfanyl)butanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-hydroxy-4-(methylthio)butyronitrile

> <CAS>
17773-41-0

$$$$