2H-thiopyran-5-one

C5H6OS — CID 534113

IUPAC2H-thiopyran-5-one
SMILESO=C1C=CCSC1
InChIInChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1-2H,3-4H2
InChIKeyLFRAZHPZBTYCQY-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.86
Rot. Bonds

About 2H-thiopyran-5-one

2H-thiopyran-5-one (PubChem CID 534113) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 2H-thiopyran-5-one.

Molecular Properties

Compound Name2H-thiopyran-5-one
PubChem CID534113
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name2H-thiopyran-5-one
SMILESO=C1C=CCSC1
InChIInChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1-2H,3-4H2
InChIKeyLFRAZHPZBTYCQY-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-thiopyran-5-one?
The IUPAC name of 2H-thiopyran-5-one (CID 534113) is 2H-thiopyran-5-one.
What is the SMILES notation for 2H-thiopyran-5-one?
The canonical SMILES for 2H-thiopyran-5-one is O=C1C=CCSC1.
What is the InChIKey of 2H-thiopyran-5-one?
The InChIKey is LFRAZHPZBTYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1-2H,3-4H2.
What are the key properties of 2H-thiopyran-5-one?
2H-thiopyran-5-one has a molecular weight of 114.17 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiopyran-5-one is sourced from PubChem (CID 534113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).