Mrv0541 02241204322D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    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 S   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
    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 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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0908

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(SC)C(C)=C1

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

> <INCHI_KEY>
SLZKSCPVPMUGAP-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2S

> <MOLECULAR_WEIGHT>
211.281

> <EXACT_MASS>
211.066699355

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58798582520284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-(methylsulfanyl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.61227585

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772001836393823

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.563900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4-(methylsulfanyl)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0908

> <NAME>
4-(Methylthio)-m-tolyl methylcarbamate

> <CAS>
3566-00-5

> <SYNONYMS>
3-Methyl-4-(methylthio)phenol methylcarbamate; 3-Methyl-4-methylthiophenyl N-methylcarbamate; 4-(methylthio)-m-Tolyl methylcarbamate; 4-(methylthio)-m-Tolyl methylcarbamic acid; Carbamic acid, methyl-, 3-methyl-4-(methylthio)phenyl ester; Carbamic acid, methyl-, 4-(methylthio)-m-tolyl ester; Carbamic acid, methyl-, 4-methylthio-m-tolyl ester; Phenol, 3-methyl-4-(methylthio)-, methylcarbamate

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

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