Mrv0541 02241219392D          

  6  5  0  0  0  0            999 V2000
   -0.7005   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.6184    0.0000 O   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034584

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3

> <INCHI_KEY>
WHGYPRRJIBXGKB-UHFFFAOYSA-N

> <FORMULA>
C4H10OS

> <MOLECULAR_WEIGHT>
106.187

> <EXACT_MASS>
106.045235632

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.028878176630556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylbutan-2-ol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.5192250789999997

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.700775321859297

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.178032153480961

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5200393437570376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.8664

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfanylbutan-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Mercapto-2-butanol

$$$$