Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0963

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)C(=O)SCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

> <INCHI_KEY>
GUVLYNGULCJVDO-UHFFFAOYSA-N

> <FORMULA>
C9H19NOS

> <MOLECULAR_WEIGHT>
189.318

> <EXACT_MASS>
189.118734925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.568729862599696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dipropyl(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.802675136

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
55.5216

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
torbin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0963

> <NAME>
Dipropylcarbamothioic acid S-ethyl ester

> <CAS>
759-94-4

> <SYNONYMS>
Alirox; Carbamic acid, dipropylthio-, S-ethyl ester; Caswell No. 435; Dipropylcarbamothioate S-ethyl ester; Dipropylthiocarbamic acid S-ethyl ester; Eptam (s-ethyl-n,n-dipropylthiocarbamate); Eptam 6E; Eptc; Eptc (herbicide); EPTC (pesticide, MW 189); Eradicane; Ethyl di-n-propylthiolcarbamate; Ethyl dipropylthiocarbamate; Ethyl n, n-di-n-propylthiolcarbamate; Ethyl n,n-di-n-propylthiolcarbamate; Ethyl n,n-dipropylthiolcarbamate; Genep eptc; Knoxweed; N,N-Dipropylthiocarbamic acid S-ethyl ester; Niptan; S-ethyl dipropylcarbamothioate; S-ethyl dipropylthiocarbamate; S-ethyl n,n-di-n-propylthiocarbamate; S-ethyl n,n-di-n-propylthiolcarbamate; S-ethyl n,n-dipropylthiocarbamate; S-ethyl-dipropylthiocarbamate; S-ethyl-n,n-dipropylthiocarbamate; Stauffer R 1608; Torbin; Witox

> <TYPES>
Organic Compound; Ether; Carbamate; Nutraceutical; Herbicide; Synthetic Compound

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