Mrv0541 05061311412D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375    0.7145    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
    2.0625    0.7145    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  2  1  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
M  END
> <DATABASE_ID>
CHEM006426

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3

> <INCHI_KEY>
MJQWABQELVFQJL-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.187

> <EXACT_MASS>
106.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.792280734690383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutan-2-ol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6941086703333329

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.535386966049575

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.838853892048299

> <JCHEM_PKA_STRONGEST_BASIC>
-2.820613932648137

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.546

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylbutan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-MERCAPTO-3-BUTANOL

> <CAS>
54812-86-1

> <SYNONYMS>
3-Mercapto-2-butanol

$$$$