4H-thiopyran-3-one

C5H6OS — CID 542163

IUPAC4H-thiopyran-3-one
SMILESO=C1CC=CSC1
InChIInChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1,3H,2,4H2
InChIKeyAEDFDYYPESUHNU-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.21
Rot. Bonds

About 4H-thiopyran-3-one

4H-thiopyran-3-one (PubChem CID 542163) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 4H-thiopyran-3-one.

Molecular Properties

Compound Name4H-thiopyran-3-one
PubChem CID542163
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name4H-thiopyran-3-one
SMILESO=C1CC=CSC1
InChIInChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1,3H,2,4H2
InChIKeyAEDFDYYPESUHNU-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-thiopyran-3-one?
The IUPAC name of 4H-thiopyran-3-one (CID 542163) is 4H-thiopyran-3-one.
What is the SMILES notation for 4H-thiopyran-3-one?
The canonical SMILES for 4H-thiopyran-3-one is O=C1CC=CSC1.
What is the InChIKey of 4H-thiopyran-3-one?
The InChIKey is AEDFDYYPESUHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1,3H,2,4H2.
What are the key properties of 4H-thiopyran-3-one?
4H-thiopyran-3-one has a molecular weight of 114.17 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-thiopyran-3-one is sourced from PubChem (CID 542163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).