Mrv1652306031609332D          

 19 18  0  0  0  0            999 V2000
   12.7796    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045652

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCCCCOC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2S/c1-15(2)11-9-7-5-3-4-6-8-10-13-18-16(17)12-14-19/h15,19H,3-14H2,1-2H3

> <INCHI_KEY>
YJMDPBAUFKBWSK-UHFFFAOYSA-N

> <FORMULA>
C16H32O2S

> <MOLECULAR_WEIGHT>
288.49

> <EXACT_MASS>
288.212301444

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.123747931388976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-methyldodecyl 3-sulfanylpropanoate

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
5.7611498590000005

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111909382176092

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0417240856627705

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
85.07319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methyldodecyl 3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
11-methyldodecyl 3-sulfanylpropanoate

> <CAS>
50727-77-0

$$$$