Mrv0541 02241204332D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    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
    6.0474    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  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
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1006

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=S)SCC(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3

> <INCHI_KEY>
XJCLWVXTCRQIDI-UHFFFAOYSA-N

> <FORMULA>
C8H14ClNS2

> <MOLECULAR_WEIGHT>
223.786

> <EXACT_MASS>
223.02561854

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.425115277426485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.1027974379999987

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
63.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfallate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1006

> <NAME>
Sulfallate

> <CAS>
95-06-7

> <SYNONYMS>
2-Chlorallyl diethyldithiocarbamate; 2-Chloro-2-propene-1-thiol diethyldithiocarbamate; 2-Chloro-2-propenyl diethylcarbamodithioate; 2-Chloro-2-propenyl diethyldithiocarbamate; 2-Chloroallyl diethyldithiocarbamate; 2-Chloroallyl N,N-diethyldithiocarbamate; 2-chloroprop-2-en-1-yl diethyldithiocarbamate; 2-Propene-1-thiol, 2-chloro-, diethyldithiocarbamate; Carbamic acid, diethyldithio-, 2-chloroallyl ester; Carbamodithioic acid, diethyl-, 2-chloro-2-propanyl ester; Carbamodithioic acid, diethyl-, 2-chloro-2-propenyl ester; Caswell No. 180; Chlorallyl diethyldithiocarbamate; Diethylcarbamodithioic acid 2-chloro-2-propenyl ester; Diethyldithiocarbamic acid 2-chloroallyl ester; N,N-Diethyldithiocarbamic acid 2-chloroallyl ester; Sulfallic acid; Sulphallate; Sulphallic acid; Thioallate; Vegadex; Vegadex 20G; Vegadex 4EC; Vegadex super; Vegedex

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Ester; Carbamate; Herbicide; Synthetic Compound

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