CAS 120279-88-1

1 2D Structure

CAS 120279-88-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methyl-4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

2.1.2 InChI

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)

2.1.3 InChI Key

QMNAQPMXDMLOLD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CC(=O)C2=C(S1)SC(=C2)S(=O)(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 120279-88-1

2. 6-methyl-4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

3. 6-methyl-4-oxo-5,6-dihydro-4h-thieno-[2,3-b]thiopyran-2-sulfonamide

4. Ec 601-694-3

5. (6s)-6-methyl-4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

6. 6-methyl-4-oxo-5,6-dihydro-4h-thieno(2,3-b)thiopyran-2-sulfonamide

7. Phenforminhydrochloride

8. Schembl2351369

9. Dtxsid10440438

10. Amy32006

11. Akos015898689

12. Ac-23883

13. Ft-0658987

14. A804483

15. J-004299

16. ( Inverted Exclamation Marka)-6-methyl-4-oxo-5d1,6-dihydro-4h-thieno[2,3-b]thiopyran-2-sulfonamide

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₃S₃
Molecular Weight	263.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	139
Heavy Atom Count	15
Formal Charge	0
Complexity	375
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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