Mrv0541 02241204362D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1674

> <DATABASE_NAME>
t3db

> <SMILES>
CSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NS/c1-4-2-3/h1H3

> <INCHI_KEY>
VYHVQEYOFIYNJP-UHFFFAOYSA-N

> <FORMULA>
C2H3NS

> <MOLECULAR_WEIGHT>
73.117

> <EXACT_MASS>
72.998619791

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.98692364741605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)carbonitrile

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.8927621046666667

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
19.9982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl thiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1674

> <NAME>
Methyl thiocyanate

> <CAS>
556-64-9

> <SYNONYMS>
CH3SCN; MeSCN; Methyl rhodanate; Methyl sulfocyanate; Methyl thiocyanic acid; Methyl thiocyanide; Methylrhodanid; Methylthiokyanat; Thiocyanic acid,methyl ester

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$