Mrv1652305271900122D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.3960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3853

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

> <INCHI_KEY>
HKIOYBQGHSTUDB-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl3NO2S

> <MOLECULAR_WEIGHT>
296.558

> <EXACT_MASS>
294.902832188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
25.035986361469675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.783400406666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
66.58840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folpet

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3853

> <NAME>
Folpet

> <CAS>
133-07-3

> <SYNONYMS>
2-((Trichloromethyl)thio)-1H-Isoindole-1,3(2H)-dione; 2-(Trichloromethylsulfanyl)isoindole-1,3-dione; 2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione; 2-[(Trichloromethyl)thio]-1H-Isoindole-1,3(2H)-dione; 2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione, 9CI; Acryptan; Cosan I; Cosan T; Diutrid; Faltan; Faltex; Folnit; Folpan; Folpel; Folpex; Ftalan; Fungitrol; Fungitrol 11; Fungitrol II; Intercide TMP; Murphy'S rose fungicide; N-((Trichloromethyl)thio)-Phthalimide; N-(Trichlor-methylthio)-phthalamid; N-(Trichlormethylthio)phthalimide; N-(Trichloromethanesulphenyl)phthalimide; N-(Trichloromethyl)thiophthalimide; N-(Trichloromethylmercapto)phthalimide; N-(Trichloromethylthio)phthalimide; N-[(Trichloromethyl)thio]-Phthalimide; N-[(Trichloromethyl)thio]phthalimide; Ortho phaltan 50W; Orthophaltan; Phaltan; Phaltane; Phalton; Phthalan; Phthalic acid,imide,N-trichloromethyl sulfenyl; Phthaltan; Spolacid; Thiophal; Trichlormethylthioimid kyseliny ftalove; Trichloromethyl(thio)phthalimide; Trichloromethylthiophthalimide; Trifol; Troysan anti-mildew O; Vinicoll

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Food Toxin; Metabolite; Lachrymator; Synthetic Compound; Fungicide

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