Mrv0541 02241204562D          

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M  END
> <DATABASE_ID>
T3D0616

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=CC=C(C=C1)C(C1=CC=C(SC)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

> <INCHI_KEY>
LBWJWHHOEQICIL-UHFFFAOYSA-N

> <FORMULA>
C16H15Cl3S2

> <MOLECULAR_WEIGHT>
377.779

> <EXACT_MASS>
375.968074981

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08146230010976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)-4-{2,2,2-trichloro-1-[4-(methylsulfanyl)phenyl]ethyl}benzene

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.505847323333334

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.2239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-4-{2,2,2-trichloro-1-[4-(methylsulfanyl)phenyl]ethyl}benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0616

> <NAME>
Methiochlor

> <CAS>
19679-38-0

> <SYNONYMS>
1,1'-(2,2,2-trichloroethylidene)bis(4-(methylthio)-benzne; 1,1,1-trichloro-2,2-bis(p-(methylthio)phenyl)-ethane; 2,2-bis(p-(methylthio)phenyl)-1,1,1-trichloro-ethane; 2,2-Bis(p-(methylthio)phenyl)-1,1,1-trichloroethane

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Synthetic Compound

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