2-methylidenethiopyran-4-one

C6H6OS — CID 57031060

IUPAC2-methylidenethiopyran-4-one
SMILESC=C1CC(=O)C=CS1
InChIInChI=1S/C6H6OS/c1-5-4-6(7)2-3-8-5/h2-3H,1,4H2
InChIKeyFWAAIHHLDQCWIQ-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.72
Rot. Bonds

About 2-methylidenethiopyran-4-one

2-methylidenethiopyran-4-one (PubChem CID 57031060) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 2-methylidenethiopyran-4-one.

Molecular Properties

Compound Name2-methylidenethiopyran-4-one
PubChem CID57031060
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name2-methylidenethiopyran-4-one
SMILESC=C1CC(=O)C=CS1
InChIInChI=1S/C6H6OS/c1-5-4-6(7)2-3-8-5/h2-3H,1,4H2
InChIKeyFWAAIHHLDQCWIQ-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenethiopyran-4-one?
The IUPAC name of 2-methylidenethiopyran-4-one (CID 57031060) is 2-methylidenethiopyran-4-one.
What is the SMILES notation for 2-methylidenethiopyran-4-one?
The canonical SMILES for 2-methylidenethiopyran-4-one is C=C1CC(=O)C=CS1.
What is the InChIKey of 2-methylidenethiopyran-4-one?
The InChIKey is FWAAIHHLDQCWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-5-4-6(7)2-3-8-5/h2-3H,1,4H2.
What are the key properties of 2-methylidenethiopyran-4-one?
2-methylidenethiopyran-4-one has a molecular weight of 126.18 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenethiopyran-4-one is sourced from PubChem (CID 57031060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).