2,5-dihydrothiopyran-6-one

C5H6OS — CID 13152956

IUPAC2,5-dihydrothiopyran-6-one
SMILESO=C1CC=CCS1
InChIInChI=1S/C5H6OS/c6-5-3-1-2-4-7-5/h1-2H,3-4H2
InChIKeyBPCJLMXHLSHQEG-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.21
Rot. Bonds

About 2,5-dihydrothiopyran-6-one

2,5-dihydrothiopyran-6-one (PubChem CID 13152956) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 2,5-dihydrothiopyran-6-one.

Molecular Properties

Compound Name2,5-dihydrothiopyran-6-one
PubChem CID13152956
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name2,5-dihydrothiopyran-6-one
SMILESO=C1CC=CCS1
InChIInChI=1S/C5H6OS/c6-5-3-1-2-4-7-5/h1-2H,3-4H2
InChIKeyBPCJLMXHLSHQEG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrothiopyran-6-one?
The IUPAC name of 2,5-dihydrothiopyran-6-one (CID 13152956) is 2,5-dihydrothiopyran-6-one.
What is the SMILES notation for 2,5-dihydrothiopyran-6-one?
The canonical SMILES for 2,5-dihydrothiopyran-6-one is O=C1CC=CCS1.
What is the InChIKey of 2,5-dihydrothiopyran-6-one?
The InChIKey is BPCJLMXHLSHQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c6-5-3-1-2-4-7-5/h1-2H,3-4H2.
What are the key properties of 2,5-dihydrothiopyran-6-one?
2,5-dihydrothiopyran-6-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 2,5-dihydrothiopyran-6-one is sourced from PubChem (CID 13152956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).