5-ethyl-4-methoxy-2-methylthiophen-3-one

C8H12O2S — CID 68629080

IUPAC5-ethyl-4-methoxy-2-methylthiophen-3-one
SMILESCCC1=C(OC)C(=O)C(C)S1
InChIInChI=1S/C8H12O2S/c1-4-6-8(10-3)7(9)5(2)11-6/h5H,4H2,1-3H3
InChIKeyKMKUOODLUOPHOC-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.96
Rot. Bonds2

About 5-ethyl-4-methoxy-2-methylthiophen-3-one

5-ethyl-4-methoxy-2-methylthiophen-3-one (PubChem CID 68629080) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-ethyl-4-methoxy-2-methylthiophen-3-one.

Molecular Properties

Compound Name5-ethyl-4-methoxy-2-methylthiophen-3-one
PubChem CID68629080
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name5-ethyl-4-methoxy-2-methylthiophen-3-one
SMILESCCC1=C(OC)C(=O)C(C)S1
InChIInChI=1S/C8H12O2S/c1-4-6-8(10-3)7(9)5(2)11-6/h5H,4H2,1-3H3
InChIKeyKMKUOODLUOPHOC-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methoxy-2-methylthiophen-3-one?
The IUPAC name of 5-ethyl-4-methoxy-2-methylthiophen-3-one (CID 68629080) is 5-ethyl-4-methoxy-2-methylthiophen-3-one.
What is the SMILES notation for 5-ethyl-4-methoxy-2-methylthiophen-3-one?
The canonical SMILES for 5-ethyl-4-methoxy-2-methylthiophen-3-one is CCC1=C(OC)C(=O)C(C)S1.
What is the InChIKey of 5-ethyl-4-methoxy-2-methylthiophen-3-one?
The InChIKey is KMKUOODLUOPHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-4-6-8(10-3)7(9)5(2)11-6/h5H,4H2,1-3H3.
What are the key properties of 5-ethyl-4-methoxy-2-methylthiophen-3-one?
5-ethyl-4-methoxy-2-methylthiophen-3-one has a molecular weight of 172.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methoxy-2-methylthiophen-3-one is sourced from PubChem (CID 68629080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).