Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0911

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC1=CC=C(OC(=O)NC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c1-3-14-9-6-4-8(5-7-9)13-10(12)11-2/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
OZJCQBUSEOVJOW-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2S

> <MOLECULAR_WEIGHT>
211.281

> <EXACT_MASS>
211.066699355

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.96873574965347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethylsulfanyl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.351884451

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772040517640786

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.320499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(ethylsulfanyl)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0911

> <NAME>
4-Ethylthiophenyl methylcarbamate

> <CAS>
18809-57-9

> <SYNONYMS>
4-(Ethylthio)phenol methylcarbamate; 4-Ethylthiophenyl methylcarbamic acid; Carbamic acid, methyl-, P-(ethylthio)phenyl ester; Carbamic acid, methyl-, P-(ethylthio)phenyl ester (7ci,8ci); EMPC; Methylcarbamic acid P-(ethylthio)phenyl ester; P-(ethylthio)phenyl methylcarbamate; Phenol, 4-(ethylthio)-, methylcarbamate; Toxamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

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