Mrv0541 02241204172D          

 17 16  0  0  0  0            999 V2000
   11.4373    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768   -0.1059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -0.6893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -0.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -1.2726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -1.6425    0.0000 C   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
    4.7495   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768   -1.2726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373   -2.0123    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0141

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCSP(=O)(SCCCC)SCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3

> <INCHI_KEY>
ZOKXUAHZSKEQSS-UHFFFAOYSA-N

> <FORMULA>
C12H27OPS3

> <MOLECULAR_WEIGHT>
314.511

> <EXACT_MASS>
314.096164068

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6841609645155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(butylsulfanyl)phosphoryl]sulfanyl}butane

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.570307637333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.678511260033981

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.21629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
de-green

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0141

> <NAME>
S,S,S-Tributyl phosphorotrithioate

> <CAS>
78-48-8

> <SYNONYMS>
Butifos; Butiphos; Butyl phosphorotrithioate; Butyphos; DEF; Def defoliant; Deleaf defoliant; Fosfall; Fossfall; Merphos oxide; Merphos-oxon; Ortho phosphate defoliant; Phosphorotrithioic acid, S,S,S-tributyl ester; S,S,S-Tributyl phosphorotrithioic acid; S,S,S-tributyl trithiophosphate; S,S,S-tributylphosphorotrithioate; S,S,S-tributyltrithiophosphate; Tribufos; Tribuphos; Tributyl S,S,S-phosphorotrithioate; Tributylphosphorotrithioate

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Synthetic Compound

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