1-oxothiophen-3-one

C4H4O2S — CID 23088404

IUPAC1-oxothiophen-3-one
SMILESO=C1C=CS(=O)C1
InChIInChI=1S/C4H4O2S/c5-4-1-2-7(6)3-4/h1-2H,3H2
InChIKeyXGLIBPFZWPQHNY-UHFFFAOYSA-N
MW116.14 g/mol
LogP-0.17
Rot. Bonds

About 1-oxothiophen-3-one

1-oxothiophen-3-one (PubChem CID 23088404) has the molecular formula C4H4O2S and a molecular weight of 116.14 g/mol. Its IUPAC name is 1-oxothiophen-3-one.

Molecular Properties

Compound Name1-oxothiophen-3-one
PubChem CID23088404
Molecular FormulaC4H4O2S
Molecular Weight116.14 g/mol
Exact Mass115.99
IUPAC Name1-oxothiophen-3-one
SMILESO=C1C=CS(=O)C1
InChIInChI=1S/C4H4O2S/c5-4-1-2-7(6)3-4/h1-2H,3H2
InChIKeyXGLIBPFZWPQHNY-UHFFFAOYSA-N
XLogP-0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxothiophen-3-one?
The IUPAC name of 1-oxothiophen-3-one (CID 23088404) is 1-oxothiophen-3-one.
What is the SMILES notation for 1-oxothiophen-3-one?
The canonical SMILES for 1-oxothiophen-3-one is O=C1C=CS(=O)C1.
What is the InChIKey of 1-oxothiophen-3-one?
The InChIKey is XGLIBPFZWPQHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2S/c5-4-1-2-7(6)3-4/h1-2H,3H2.
What are the key properties of 1-oxothiophen-3-one?
1-oxothiophen-3-one has a molecular weight of 116.14 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothiophen-3-one is sourced from PubChem (CID 23088404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).