Mrv0541 02241205022D          

 13 12  0  0  0  0            999 V2000
    2.9024    0.8704    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
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1020

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSC(=O)N(CCC)CCC

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

> <INCHI_KEY>
OKUGPJPKMAEJOE-UHFFFAOYSA-N

> <FORMULA>
C10H21NOS

> <MOLECULAR_WEIGHT>
203.345

> <EXACT_MASS>
203.134384989

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.731178117105237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.3251975309999997

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
60.04560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vernolate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1020

> <NAME>
Vernolate

> <CAS>
1929-77-7

> <SYNONYMS>
Carbamic acid, dipropylthio-,S-propyl ester; Caswell No. 711; Dipropylcarbamothioic acid S-propyl ester; Dipropylthiocarbamic acid S-propyl ester; N-propyl-di-n-propylthiolcarbamate; N-propyldi-n-propylthiocarbamate; Perbulate; Propyl dipropylthiolcarbamate; Propyl-n,n-dipropylthiolcarbamate; Propyl-n-di-n-propylthiolcarbamate; S-propyl dipropylcarbamothioate; S-propyl dipropylthiocarbamate; S-propyl-n,n-dipropylthiocarbamate; Vanalate; Vernam 7E; Vernam e vernam g surpass e; Vernam g; Vernolat; Vernolic acid

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

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