5-methylthiophen-3-one

C5H6OS — CID 526951

IUPAC5-methylthiophen-3-one
SMILESCC1=CC(=O)CS1
InChIInChI=1S/C5H6OS/c1-4-2-5(6)3-7-4/h2H,3H2,1H3
InChIKeyZFBVNLODJBMXPQ-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.21
Rot. Bonds

About 5-methylthiophen-3-one

5-methylthiophen-3-one (PubChem CID 526951) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 5-methylthiophen-3-one.

Molecular Properties

Compound Name5-methylthiophen-3-one
PubChem CID526951
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name5-methylthiophen-3-one
SMILESCC1=CC(=O)CS1
InChIInChI=1S/C5H6OS/c1-4-2-5(6)3-7-4/h2H,3H2,1H3
InChIKeyZFBVNLODJBMXPQ-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

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Frequently Asked Questions

What is the IUPAC name of 5-methylthiophen-3-one?
The IUPAC name of 5-methylthiophen-3-one (CID 526951) is 5-methylthiophen-3-one.
What is the SMILES notation for 5-methylthiophen-3-one?
The canonical SMILES for 5-methylthiophen-3-one is CC1=CC(=O)CS1.
What is the InChIKey of 5-methylthiophen-3-one?
The InChIKey is ZFBVNLODJBMXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-4-2-5(6)3-7-4/h2H,3H2,1H3.
What are the key properties of 5-methylthiophen-3-one?
5-methylthiophen-3-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 5-methylthiophen-3-one is sourced from PubChem (CID 526951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).