Mrv0541 02241204362D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1675

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3

> <INCHI_KEY>
WFCLYEAZTHWNEH-UHFFFAOYSA-N

> <FORMULA>
C3H5NS

> <MOLECULAR_WEIGHT>
87.143

> <EXACT_MASS>
87.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.987560327520441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)carbonitrile

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.145792095

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
24.796

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl thiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1675

> <NAME>
Ethyl thiocyanate

> <CAS>
542-90-5

> <SYNONYMS>
Aethylrhodanid; Ethyl rhodanate; Ethyl rhodanide; Ethyl sulfocyanate; Ethyl thiocyanic acid; Ethylthiocyanate; Ethylthiokyanat; THIOCYANIC ACID, ETHYL ESTER ETHANE,1-THIOCYANO

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

$$$$