Mrv0541 08291403462D          

 14 15  0  0  0  0            999 V2000
    6.3931    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    3.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.1972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  3  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4538

> <DATABASE_NAME>
t3db

> <SMILES>
N#CSCSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

> <INCHI_KEY>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

> <FORMULA>
C9H6N2S3

> <MOLECULAR_WEIGHT>
238.352

> <EXACT_MASS>
237.969310272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
24.316933423196623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}carbonitrile

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.688755229

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0238526891455715

> <JCHEM_POLAR_SURFACE_AREA>
36.68

> <JCHEM_REFRACTIVITY>
62.58320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanylcarbonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4538

> <NAME>
TCMTB

> <CAS>
21564-17-0

> <SYNONYMS>
(1,3-Benzothiazol-2-ylsulfanyl)methyl thiocyanate, 2-(Thiocyanomethylthio)-benzothiazole; 2-Tiocianometiltiobenzotiazolo; Thiocyanic acid, (2-benzothiazolylthio) methyl ester

> <TYPES>
Organic Compound; Pesticide; Nitrile; Ether; Preservative; Synthetic Compound; Fungicide

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