2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one

C15H14O4S2 — CID 18323979

IUPAC2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one
SMILESCC1(C)CC(=O)c2sc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C15H14O4S2/c1-15(2)9-11(16)14-12(19-15)8-13(20-14)21(17,18)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyQLBIOGZXRKGGDZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.32
Rot. Bonds2

About 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one

2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one (PubChem CID 18323979) has the molecular formula C15H14O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one
PubChem CID18323979
Molecular FormulaC15H14O4S2
Molecular Weight322.41 g/mol
Exact Mass322.03
IUPAC Name2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one
SMILESCC1(C)CC(=O)c2sc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C15H14O4S2/c1-15(2)9-11(16)14-12(19-15)8-13(20-14)21(17,18)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyQLBIOGZXRKGGDZ-UHFFFAOYSA-N
XLogP3.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one?
The IUPAC name of 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one (CID 18323979) is 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one?
The canonical SMILES for 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one is CC1(C)CC(=O)c2sc(S(=O)(=O)c3ccccc3)cc2O1.
What is the InChIKey of 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one?
The InChIKey is QLBIOGZXRKGGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S2/c1-15(2)9-11(16)14-12(19-15)8-13(20-14)21(17,18)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one?
2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one has a molecular weight of 322.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5,5-dimethyl-6H-thieno[3,2-b]pyran-7-one is sourced from PubChem (CID 18323979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).