4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one

C11H16O2S — CID 79203041

IUPAC4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one
SMILESCOC(C)(C)C(=O)CCc1cccs1
InChIInChI=1S/C11H16O2S/c1-11(2,13-3)10(12)7-6-9-5-4-8-14-9/h4-5,8H,6-7H2,1-3H3
InChIKeyIZKLUHJRJGTSQN-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.67
Rot. Bonds5

About 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one

4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one (PubChem CID 79203041) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one
PubChem CID79203041
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one
SMILESCOC(C)(C)C(=O)CCc1cccs1
InChIInChI=1S/C11H16O2S/c1-11(2,13-3)10(12)7-6-9-5-4-8-14-9/h4-5,8H,6-7H2,1-3H3
InChIKeyIZKLUHJRJGTSQN-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one?
The IUPAC name of 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one (CID 79203041) is 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one?
The canonical SMILES for 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one is COC(C)(C)C(=O)CCc1cccs1.
What is the InChIKey of 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one?
The InChIKey is IZKLUHJRJGTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-11(2,13-3)10(12)7-6-9-5-4-8-14-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one?
4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one has a molecular weight of 212.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-thiophen-2-ylpentan-3-one is sourced from PubChem (CID 79203041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).