Mrv1652310091722192D          

  5  4  0  0  0  0            999 V2000
    1.2375   -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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010812

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2

> <INCHI_KEY>
SHLSSLVZXJBVHE-UHFFFAOYSA-N

> <FORMULA>
C3H8OS

> <MOLECULAR_WEIGHT>
92.16

> <EXACT_MASS>
92.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.20716368654639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylpropan-1-ol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.10265005433333325

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.011268639710217

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.180509138811079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.384252897013811

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.4476

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propanol, 3-mercapto-

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propanol, 3-mercapto-

> <CAS>
19721-22-3

> <SYNONYMS>
3-Mercapto-1-propanol; 3-sulfanylpropan-1-ol; Propanol, mercapto-

$$$$