Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.6184    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0951

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC(=O)N(CC)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

> <INCHI_KEY>
DFCAFRGABIXSDS-UHFFFAOYSA-N

> <FORMULA>
C11H21NOS

> <MOLECULAR_WEIGHT>
215.356

> <EXACT_MASS>
215.134384989

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38061835273314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.2000929229999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
62.739200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0951

> <NAME>
Cycloate

> <CAS>
1134-23-2

> <SYNONYMS>
Carbamic acid, cyclohexylethylthio-, S-ethyl ester; Carbamothioic acid, cyclohexylethyl-, S-ethyl ester; Caswell No. 432A; cycloate; Cyclohexanecarbamic acid, N-ethylthio-, S-ethyl ester; cycloic acid; Ethyl cyclohexylethylthiocarbamate; Etsan; Eurex; Hexylthiocarbam; Ro-neet; Ro-Neet 10G; Ro-Neet 6-E; Ro-neet e; Ronit; S-ethyl (cyclohexyl)ethylthiocarbamate; S-ethyl cyclohexyl(ethyl)thiocarbamate; S-ethyl cyclohexylethylcarbamothioate; S-Ethyl cyclohexylethylcarbamothioate (8CI); S-Ethyl cyclohexylethylcarbamothioate (8CI)(9CI); S-ethyl cyclohexylethylthiocarbamate; S-ethyl n-cyclohexyl-n-ethyl(thiocarbamate); S-ethyl n-cyclohexyl-n-ethylthiocarbamate; S-ethyl n-cyclohexylthiocarbamate; S-ethyl n-ethyl n-cyclohexylthiolcarbamate; S-ethyl n-ethyl-n-cyclohexylthiocarbamate; S-ethyl n-ethyl-n-cyclohexylthiolcarbamate; S-ethyl n-ethylcyclohexanecarbamothioate; S-ethyl n-ethylthiocyclohexanecarbamate; S-ethylethylcyclohexylthiocarbamate; Sabet

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

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