Mrv1572004191601502D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006431

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(S)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3

> <INCHI_KEY>
MMODARXIJRCRGL-UHFFFAOYSA-N

> <FORMULA>
C6H12OS

> <MOLECULAR_WEIGHT>
132.22

> <EXACT_MASS>
132.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.967773825187075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylhexanal

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.5690602399999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.369664223397233

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.00342830088756

> <JCHEM_PKA_STRONGEST_BASIC>
-6.968938626608825

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.7415

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexanal

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-MERCAPTOHEXANAL

> <CAS>
51755-72-7

$$$$