Structure #1
  Mrv0541 02241207072D          

  6  5  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
    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
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017545

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
WQABCVAJNWAXTE-UHFFFAOYSA-N

> <FORMULA>
C3H8OS2

> <MOLECULAR_WEIGHT>
124.225

> <EXACT_MASS>
124.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.882351050960342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylpropan-1-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.2117348820000001

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.406150928608998

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.578213305111195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755439743023877

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.9087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimercaprol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimercaprol

> <CAS>
59-52-9

> <TYPES>
Human Neurotoxin

$$$$