Mrv0541 05061311252D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033137

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(S)C(=O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

> <INCHI_KEY>
PQKQGARVVUSJKY-UHFFFAOYSA-N

> <FORMULA>
C5H6OS2

> <MOLECULAR_WEIGHT>
146.231

> <EXACT_MASS>
145.986006194

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.367751125805114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4-sulfanyl-2,3-dihydrothiophen-3-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
0.6298750853333333

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.484947982674184

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.082144727585924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.517844536002927

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.1002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4-sulfanyl-2H-thiophen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Mercapto-5-methyl-3(2H)-thiophenone

> <CAS>
26486-09-9

$$$$