Mrv1652306031609252D          

 17 16  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  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
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013604

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CSCCCCCCCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H32OS/c1-14(16)13-17-12-10-8-6-5-7-9-11-15(2,3)4/h14,16H,5-13H2,1-4H3

> <INCHI_KEY>
XROXSXGRRMHJFJ-UHFFFAOYSA-N

> <FORMULA>
C15H32OS

> <MOLECULAR_WEIGHT>
260.48

> <EXACT_MASS>
260.217386824

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83402651720533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(9,9-dimethyldecyl)sulfanyl]propan-2-ol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.164966346666667

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.274147611226208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6788878348496565

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
80.35849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(9,9-dimethyldecyl)sulfanyl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-propanol, 1-(tert-dodecylthio)-

> <CAS>
67124-09-8

> <SYNONYMS>
1-(tert-dodecylthio)propan-2-ol

$$$$