CAS 120279-85-8

1 2D Structure

CAS 120279-85-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C8H8OS2/c1-5-4-7(9)6-2-3-10-8(6)11-5/h2-3,5H,4H2,1H3

2.1.3 InChI Key

FLJFMDYYNMNASJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 120279-85-8

2. 5,6-dihydro-4h-6-methylthieno[2,3-b]thiopyran-4-one

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

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

5. 6-methyl-4h,5h,6h-thieno[2,3-b]thiopyran-4-one

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

7. N-caprylicanhydride

8. Schembl3349385

9. Dtxsid401217997

10. Akos006286730

11. Am84430

12. Sb45269

13. Cs-0442363

14. Ft-0657652

15. En300-295660

16. A808598

17. Q-100100

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₈OS₂
Molecular Weight	184.3 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	70.6
Heavy Atom Count	11
Formal Charge	0
Complexity	181
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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