3,4-dihydrothiopyran-2-one

C5H6OS — CID 70007914

IUPAC3,4-dihydrothiopyran-2-one
SMILESO=C1CCC=CS1
InChIInChI=1S/C5H6OS/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChIKeyWIAJHQWOIMHMSL-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.55
Rot. Bonds

About 3,4-dihydrothiopyran-2-one

3,4-dihydrothiopyran-2-one (PubChem CID 70007914) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 3,4-dihydrothiopyran-2-one.

Molecular Properties

Compound Name3,4-dihydrothiopyran-2-one
PubChem CID70007914
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name3,4-dihydrothiopyran-2-one
SMILESO=C1CCC=CS1
InChIInChI=1S/C5H6OS/c6-5-3-1-2-4-7-5/h2,4H,1,3H2
InChIKeyWIAJHQWOIMHMSL-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydrothiopyran-2-one?
The IUPAC name of 3,4-dihydrothiopyran-2-one (CID 70007914) is 3,4-dihydrothiopyran-2-one.
What is the SMILES notation for 3,4-dihydrothiopyran-2-one?
The canonical SMILES for 3,4-dihydrothiopyran-2-one is O=C1CCC=CS1.
What is the InChIKey of 3,4-dihydrothiopyran-2-one?
The InChIKey is WIAJHQWOIMHMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c6-5-3-1-2-4-7-5/h2,4H,1,3H2.
What are the key properties of 3,4-dihydrothiopyran-2-one?
3,4-dihydrothiopyran-2-one has a molecular weight of 114.17 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydrothiopyran-2-one is sourced from PubChem (CID 70007914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).