Mrv0541 02241205012D          

 12 12  0  0  0  0            999 V2000
   -0.5724    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  8  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
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0988

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC(=O)N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

> <INCHI_KEY>
DEDOPGXGGQYYMW-UHFFFAOYSA-N

> <FORMULA>
C9H17NOS

> <MOLECULAR_WEIGHT>
187.302

> <EXACT_MASS>
187.103084861

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91559238487189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
azepan-1-yl(ethylsulfanyl)methanone

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.338949233333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
53.71940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jalan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0988

> <NAME>
Molinate

> <CAS>
2212-67-1

> <SYNONYMS>
1H-Azepine-1-carbothioic acid, hexahydro-, S-ethyl ester; C9H17NOS; Caswell No. 444; Ethyl 1-hexamethyleneiminecarbothiolate; Felan; hexahydro-1H-Azepine-1-carbothioic acid S-ethyl ester; Higalnate; Hydram; Ialan; Jalan; Malerbane giavoni l; Molinate estrella; Molinic acid; Molmate; Ordram; Perhydroazepin-1-carbothioate; S-Ethyl 1-azepanecarbothioate; S-ethyl 1-hexamethylenaminothiocarbamate; S-Ethyl 1-hexamethyleneiminothiocarbamate; S-Ethyl azepane-1-carbothioate; S-ethyl hexahydro-1H-azepine-1- carbothioate; S-Ethyl hexahydro-1H-azepine-1-carbothioate; S-Ethyl Hexahydroazepine-1-carbothioate; S-Ethyl perhydroazepin-1-carbothioate; S-Ethyl perhydroazepine-1-thiocarboxylate; S-ethyl-n,n-hexamethylenethiocarbamate; S-ethyl-n-hexamethylenethiocarbamate; Sakkimol; Stauffer R-4,572; Yalan; Yulan

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

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