2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one

C9H10OS2 — CID 20899668

IUPAC2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one
SMILESCc1sc2c(c1C)CSCC2=O
InChIInChI=1S/C9H10OS2/c1-5-6(2)12-9-7(5)3-11-4-8(9)10/h3-4H2,1-2H3
InChIKeyKCIROEJVHPZTHF-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.79
Rot. Bonds

About 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one

2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one (PubChem CID 20899668) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one.

Molecular Properties

Compound Name2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one
PubChem CID20899668
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one
SMILESCc1sc2c(c1C)CSCC2=O
InChIInChI=1S/C9H10OS2/c1-5-6(2)12-9-7(5)3-11-4-8(9)10/h3-4H2,1-2H3
InChIKeyKCIROEJVHPZTHF-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one?
The IUPAC name of 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one (CID 20899668) is 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one.
What is the SMILES notation for 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one?
The canonical SMILES for 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one is Cc1sc2c(c1C)CSCC2=O.
What is the InChIKey of 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one?
The InChIKey is KCIROEJVHPZTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-5-6(2)12-9-7(5)3-11-4-8(9)10/h3-4H2,1-2H3.
What are the key properties of 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one?
2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one has a molecular weight of 198.31 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-7-one is sourced from PubChem (CID 20899668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).