Mrv0541 02241205012D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  5  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
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0993

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CC)C(=O)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

> <INCHI_KEY>
SGEJQUSYQTVSIU-UHFFFAOYSA-N

> <FORMULA>
C10H21NOS

> <MOLECULAR_WEIGHT>
203.345

> <EXACT_MASS>
203.134384989

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40362376179931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-ethyl(propylsulfanyl)formamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.2472438009999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
60.1226

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pebulate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0993

> <NAME>
Pebulate

> <CAS>
1114-71-2

> <SYNONYMS>
Butylethylcarbamothioic acid S-propyl ester; Butylethylthiocarbamic acid S-propyl ester; Carbamic acid, butylethylthio-, S-propyl ester; Carbamothioic acid, butylethyl-, S-propyl ester (9ci); Caswell No. 710; N-propyl-n-ethyl-n-(n-butyl)thiocarbamate; N-propyl-n-ethyl-n-(n-butyl)thiolcarbamate; PEBC; Pebulat; Pebulic acid; Propyl ethylbutylthiocarbamate; Propyl ethylbutylthiolcarbamate; Propyl n-ethyl-n-butylthiocarbamate; Propyl-ethylbutylthiocarbamate; Propylethyl-n-butylthiocarbamate; S-(n-propyl)-n-ethyl-n-butylthiocarbamate; S-(n-propyl)-n-ethyl-n-n-butylthiocarbamate; S-propyl butyl(ethyl)thiocarbamate; S-propyl butylethylcarbamothioate; S-propyl butylethylthiocarbamate; S-propyl-n-aethyl-n-butyl-thiocarbamat; S-propyl-n-butyl-n-ethylthiocarbamate; Stauffer R-2061; Tillam; Tillam-6-E

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

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