Mrv0541 09261217432D          
 
 23 23  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3797

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

> <INCHI_KEY>
RRNIZKPFKNDSRS-UHFFFAOYSA-N

> <FORMULA>
C14H24NO4PS3

> <MOLECULAR_WEIGHT>
397.513

> <EXACT_MASS>
397.060506843

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61040635669231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-bis(propan-2-yl) [(2-benzenesulfonamidoethyl)sulfanyl]phosphonothioate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4480842129999996

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.182641829916133

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
102.17740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diisopropyl (2-benzenesulfonamidoethyl)sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3797

> <NAME>
Bensulide

> <CAS>
741-58-2

> <SYNONYMS>
Benzulfide; Betamec; Betasan; Betasan E; Betasan G; Disan; Exporsan; Kayaphenone; N-(2-(O,O-Diisopropyldithiophosphoryl)ethyl)benzenesulfonamide; N-(2-Ethylthio)benzene sulphonamide-S,O,O-diisopropylphosphorodithioate; O,O-Di-isopropyl S-2-Phenylsulfonylaminoethyl Phosphorodithioate; O,O-Di-isopropyl S-2-phenylsulphonylaminoethyl phosphorodithioate; O,O-Diisopropyl phosphorothioate S-ester with N-(2-mercaptoethyl)benzenesulfonamide; O,O-Diisopropyl S-(2-[(phenylsulfonyl)amino]ethyl) dithiophosphate; O,O-Diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} phosphorodithioate

> <TYPES>
Organic Compound; Amide; Ester; Food Toxin; Herbicide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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