Mrv0541 05061306292D          

  8  7  0  0  0  0            999 V2000
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  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
M  END
> <DATABASE_ID>
CHEM006446

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(C)(S)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3

> <INCHI_KEY>
KMWFJTAZFAREIH-UHFFFAOYSA-N

> <FORMULA>
C6H14OS

> <MOLECULAR_WEIGHT>
134.24

> <EXACT_MASS>
134.07653576

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.614157858079128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-sulfanylpentan-1-ol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.4993771396666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.398242756982842

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.733016090786082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8812577982326557

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.8626

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-sulfanylpentan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-MERCAPTO-2-METHYL-1-PENTANOL

> <CAS>
258823-39-1

$$$$