Mrv0541 02241209402D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 S   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007299

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
YGKHJWTVMIMEPQ-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.226

> <EXACT_MASS>
108.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975796929173399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-dithiol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.3729955816666664

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.520377435163999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.744906202330977

> <JCHEM_PKA_STRONGEST_BASIC>
-9.597546746246426

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.309800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanedithiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2-PROPANEDITHIOL

> <CAS>
814-67-5

> <SYNONYMS>
(±)-1,2-Propanedithiol

$$$$