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

C12H18O2S — CID 116708767

IUPAC3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
SMILESCCOC(C(=O)Cc1ccsc1)C(C)C
InChIInChI=1S/C12H18O2S/c1-4-14-12(9(2)3)11(13)7-10-5-6-15-8-10/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyPZSISCBFHDDCBG-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.92
Rot. Bonds6

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

3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one (PubChem CID 116708767) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one.

Molecular Properties

Compound Name3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
PubChem CID116708767
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
SMILESCCOC(C(=O)Cc1ccsc1)C(C)C
InChIInChI=1S/C12H18O2S/c1-4-14-12(9(2)3)11(13)7-10-5-6-15-8-10/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyPZSISCBFHDDCBG-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-5-methyl-1-thiophen-3-ylhexan-3-one
CID 116708679
3-ethoxy-1-(4-ethylphenyl)-4-methylpentan-2-one
CID 116708620
3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
CID 116594135
(2S)-2-ethoxy-N-(2-thiophen-3-ylethyl)propanamide
CID 94775939
1,1-difluoro-3-thiophen-3-ylpropan-2-one
CID 61055642
(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid
CID 11608110
1-(2-chlorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708752
6-amino-3-methyl-1-thiophen-3-ylhexan-2-one
CID 116613568
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 62822072
N,N-diethyl-2-thiophen-3-ylacetamide
CID 60635955
3-(propan-2-yloxymethyl)thiophene
CID 146745191

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one?
The IUPAC name of 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one (CID 116708767) is 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one.
What is the SMILES notation for 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one?
The canonical SMILES for 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one is CCOC(C(=O)Cc1ccsc1)C(C)C.
What is the InChIKey of 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one?
The InChIKey is PZSISCBFHDDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-14-12(9(2)3)11(13)7-10-5-6-15-8-10/h5-6,8-9,12H,4,7H2,1-3H3.
What are the key properties of 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one?
3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one has a molecular weight of 226.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one is sourced from PubChem (CID 116708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).