Mrv0541 08271307372D          

 16 16  0  0  0  0            999 V2000
    1.6623    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.6703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.9797    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  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020010

> <DATABASE_NAME>
foodb

> <SMILES>
CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
OMOLDRXZKFFGJI-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3S

> <MOLECULAR_WEIGHT>
241.307

> <EXACT_MASS>
241.077264041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83254396322875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.4751853663333337

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.685277690428656

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770832758232427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.492423208125757

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
64.73680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020010

> <GENERIC_NAME>
2-(Ethylsulfinylmethyl)phenyl methylcarbamate

$$$$