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

C9H12O2S — CID 79616178

IUPAC3-methoxy-1-thiophen-2-ylbutan-2-one
SMILESCOC(C)C(=O)Cc1cccs1
InChIInChI=1S/C9H12O2S/c1-7(11-2)9(10)6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3
InChIKeyDDEFBQRANUYJEW-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.89
Rot. Bonds4

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

3-methoxy-1-thiophen-2-ylbutan-2-one (PubChem CID 79616178) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methoxy-1-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name3-methoxy-1-thiophen-2-ylbutan-2-one
PubChem CID79616178
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3-methoxy-1-thiophen-2-ylbutan-2-one
SMILESCOC(C)C(=O)Cc1cccs1
InChIInChI=1S/C9H12O2S/c1-7(11-2)9(10)6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3
InChIKeyDDEFBQRANUYJEW-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1-thiophen-2-ylhexan-2-one
CID 116708019
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
N-[(2R)-1-hydroxypropan-2-yl]-2-thiophen-2-ylacetamide
CID 39086744
2-methoxy-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 112686946
1-cyclohexyl-1-methoxy-3-thiophen-2-ylpropan-2-one
CID 116750876
ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
CID 100936986
N-(1-aminoethyl)-2-thiophen-2-ylacetamide
CID 173143442
5-methoxy-4-methyl-1-thiophen-2-ylpentan-2-one
CID 105088730
1-thiophen-2-ylpentane-2,4-dione
CID 154402079
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
N-(1-chloropropan-2-yl)-2-thiophen-2-ylacetamide
CID 114299702

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-thiophen-2-ylbutan-2-one?
The IUPAC name of 3-methoxy-1-thiophen-2-ylbutan-2-one (CID 79616178) is 3-methoxy-1-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 3-methoxy-1-thiophen-2-ylbutan-2-one?
The canonical SMILES for 3-methoxy-1-thiophen-2-ylbutan-2-one is COC(C)C(=O)Cc1cccs1.
What is the InChIKey of 3-methoxy-1-thiophen-2-ylbutan-2-one?
The InChIKey is DDEFBQRANUYJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7(11-2)9(10)6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-methoxy-1-thiophen-2-ylbutan-2-one?
3-methoxy-1-thiophen-2-ylbutan-2-one has a molecular weight of 184.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 79616178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).