5-methyl-1-oxothiophen-3-one

C5H6O2S — CID 58746777

IUPAC5-methyl-1-oxothiophen-3-one
SMILESCC1=CC(=O)CS1=O
InChIInChI=1S/C5H6O2S/c1-4-2-5(6)3-8(4)7/h2H,3H2,1H3
InChIKeyDCNNPVILYZUOIU-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.22
Rot. Bonds

About 5-methyl-1-oxothiophen-3-one

5-methyl-1-oxothiophen-3-one (PubChem CID 58746777) has the molecular formula C5H6O2S and a molecular weight of 130.17 g/mol. Its IUPAC name is 5-methyl-1-oxothiophen-3-one.

Molecular Properties

Compound Name5-methyl-1-oxothiophen-3-one
PubChem CID58746777
Molecular FormulaC5H6O2S
Molecular Weight130.17 g/mol
Exact Mass130.01
IUPAC Name5-methyl-1-oxothiophen-3-one
SMILESCC1=CC(=O)CS1=O
InChIInChI=1S/C5H6O2S/c1-4-2-5(6)3-8(4)7/h2H,3H2,1H3
InChIKeyDCNNPVILYZUOIU-UHFFFAOYSA-N
XLogP0.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-oxothiophen-3-one?
The IUPAC name of 5-methyl-1-oxothiophen-3-one (CID 58746777) is 5-methyl-1-oxothiophen-3-one.
What is the SMILES notation for 5-methyl-1-oxothiophen-3-one?
The canonical SMILES for 5-methyl-1-oxothiophen-3-one is CC1=CC(=O)CS1=O.
What is the InChIKey of 5-methyl-1-oxothiophen-3-one?
The InChIKey is DCNNPVILYZUOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2S/c1-4-2-5(6)3-8(4)7/h2H,3H2,1H3.
What are the key properties of 5-methyl-1-oxothiophen-3-one?
5-methyl-1-oxothiophen-3-one has a molecular weight of 130.17 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-oxothiophen-3-one is sourced from PubChem (CID 58746777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).