Mrv0541 09261217532D          
 
 17 17  0  0  0  0            999 V2000
   14.2278  -11.4666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9423  -11.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568  -11.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712  -11.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0856  -11.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001  -11.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5145  -11.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289  -11.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712  -10.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568  -12.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396   -9.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7843   -8.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580   -8.9577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7027   -9.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9299   -9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0856  -12.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8088   -9.9933    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  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3830

> <DATABASE_NAME>
t3db

> <SMILES>
COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

> <INCHI_KEY>
JLYFCTQDENRSOL-UHFFFAOYSA-N

> <FORMULA>
C12H18ClNO2S

> <MOLECULAR_WEIGHT>
275.795

> <EXACT_MASS>
275.074677222

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.491706981447795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.9216897300000007

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.7276928103649

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1047048987393415

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
71.4557

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethenamid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3830

> <NAME>
Dimethenamid

> <CAS>
87674-68-8

> <SYNONYMS>
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxy-2-propanyl)acetamide; 2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxypropan-2-yl)acetamide; 2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide; 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide; 2-Chloro-N-(2,4-dimethylthiophen-3-yl)-N-(2-methoxy-1-methylethyl)acetamide; Frontier Herbicide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound

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