3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one

C10H14O2S — CID 79198435

IUPAC3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one
SMILESCOC(C)(C)C(=O)Cc1cccs1
InChIInChI=1S/C10H14O2S/c1-10(2,12-3)9(11)7-8-5-4-6-13-8/h4-6H,7H2,1-3H3
InChIKeyODHKLDLKJWUKEN-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.28
Rot. Bonds4

About 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one

3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one (PubChem CID 79198435) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one
PubChem CID79198435
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one
SMILESCOC(C)(C)C(=O)Cc1cccs1
InChIInChI=1S/C10H14O2S/c1-10(2,12-3)9(11)7-8-5-4-6-13-8/h4-6H,7H2,1-3H3
InChIKeyODHKLDLKJWUKEN-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one (CID 79198435) is 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one is COC(C)(C)C(=O)Cc1cccs1.
What is the InChIKey of 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one?
The InChIKey is ODHKLDLKJWUKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-10(2,12-3)9(11)7-8-5-4-6-13-8/h4-6H,7H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one?
3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one has a molecular weight of 198.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 79198435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).