Mrv1652306031606332D          

 15 16  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
 10  6  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043040

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(=O)C2=C(SC(=C2)S(N)(=O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3S3/c1-4-2-6(10)5-3-7(15(9,11)12)14-8(5)13-4/h3-4H,2H2,1H3,(H2,9,11,12)

> <INCHI_KEY>
QMNAQPMXDMLOLD-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3S3

> <MOLECULAR_WEIGHT>
263.34

> <EXACT_MASS>
262.974456676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
24.93842503521811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-4-oxo-4H,5H,6H-thieno[2,3-b]thiopyran-2-sulfonamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.0249359939999998

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.29502060564101

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69921374579679

> <JCHEM_PKA_STRONGEST_BASIC>
-7.635932267044103

> <JCHEM_POLAR_SURFACE_AREA>
77.23

> <JCHEM_REFRACTIVITY>
59.46070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-4-oxo-5H,6H-thieno[2,3-b]thiopyran-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-6-methyl-4-oxo-

> <CAS>
120279-88-1

$$$$