Mrv0541 02241204362D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1676

> <DATABASE_NAME>
t3db

> <SMILES>
N#CSCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

> <INCHI_KEY>
JWZXKXIUSSIAMR-UHFFFAOYSA-N

> <FORMULA>
C3H2N2S2

> <MOLECULAR_WEIGHT>
130.191

> <EXACT_MASS>
129.965939454

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.84633545281082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(cyanosulfanyl)methyl]sulfanyl}carbonitrile

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
1.155578425

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
33.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylene bisthiocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1676

> <NAME>
Methylene thiocyanate

> <CAS>
6317-18-6

> <SYNONYMS>
Amerstat 282; Antiblu 3737; Busan 110; Cytox; Dithiocyanatomethane; Methylendirhodanid; Methylendithiokyanat; Methylene bis(thiocyanate); Methylene dithiocyanate; Methylene ester OF thiocyanic acid; Methylene thiocyanic acid; Methylenebis(thiocyanate); Methylenebisthiocyanate; Methylenedirhodanid; Methylenedirhodanide; N-948 Biocide; Nalfloc N 206; Proxel MB; Slimicide MC; Tolcide MBT

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

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