6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

C8H9NO5S3 — CID 10334685

IUPAC6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILESCC1CC(=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C8H9NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4H,2H2,1H3,(H2,9,13,14)
InChIKeyZNKBPKZZBUIBTD-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.14
Rot. Bonds1

About 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide

6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 10334685) has the molecular formula C8H9NO5S3 and a molecular weight of 295.36 g/mol. Its IUPAC name is 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID10334685
Molecular FormulaC8H9NO5S3
Molecular Weight295.36 g/mol
Exact Mass294.96
IUPAC Name6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide
SMILESCC1CC(=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIInChI=1S/C8H9NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4H,2H2,1H3,(H2,9,13,14)
InChIKeyZNKBPKZZBUIBTD-UHFFFAOYSA-N
XLogP0.14
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide (CID 10334685) is 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide is CC1CC(=O)c2cc(S(N)(=O)=O)sc2S1(=O)=O.
What is the InChIKey of 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is ZNKBPKZZBUIBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4H,2H2,1H3,(H2,9,13,14).
What are the key properties of 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide?
6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 295.36 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 10334685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).