2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one

C12H18O2S — CID 116708890

IUPAC2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCCOC(C(=O)c1sccc1C)C(C)C
InChIInChI=1S/C12H18O2S/c1-5-14-11(8(2)3)10(13)12-9(4)6-7-15-12/h6-8,11H,5H2,1-4H3
InChIKeyAJRXDKKXYHMFSU-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.30
Rot. Bonds5

About 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one

2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one (PubChem CID 116708890) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
PubChem CID116708890
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCCOC(C(=O)c1sccc1C)C(C)C
InChIInChI=1S/C12H18O2S/c1-5-14-11(8(2)3)10(13)12-9(4)6-7-15-12/h6-8,11H,5H2,1-4H3
InChIKeyAJRXDKKXYHMFSU-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 103456225
2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923143
6-amino-2-methyl-1-(3-methylthiophen-2-yl)heptan-1-one
CID 116574175
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708756
1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
CID 116708553
3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 114968690
ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
CID 104503630
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 43387169
5-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116610071

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one (CID 116708890) is 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one is CCOC(C(=O)c1sccc1C)C(C)C.
What is the InChIKey of 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one?
The InChIKey is AJRXDKKXYHMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-14-11(8(2)3)10(13)12-9(4)6-7-15-12/h6-8,11H,5H2,1-4H3.
What are the key properties of 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one?
2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one has a molecular weight of 226.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 116708890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).