2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one

C12H18O2S — CID 116747596

IUPAC2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCCC(CC)(OC)C(=O)c1sccc1C
InChIInChI=1S/C12H18O2S/c1-5-12(6-2,14-4)11(13)10-9(3)7-8-15-10/h7-8H,5-6H2,1-4H3
InChIKeyOLVACTRECBMMKR-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.44
Rot. Bonds5

About 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one

2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one (PubChem CID 116747596) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one
PubChem CID116747596
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCCC(CC)(OC)C(=O)c1sccc1C
InChIInChI=1S/C12H18O2S/c1-5-12(6-2,14-4)11(13)10-9(3)7-8-15-10/h7-8H,5-6H2,1-4H3
InChIKeyOLVACTRECBMMKR-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylamino)-2-methyl-1-(3-methylthiophen-2-yl)propan-1-one
CID 79992059
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
2-methoxy-2-methyl-1-(2-methylthiophen-3-yl)butan-1-one
CID 102831119
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylthiophene-2-carboxamide
CID 107845769
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methylthiophene-2-carboxamide
CID 61118833
ethyl (2E)-2-methoxyimino-2-(3-methylthiophen-2-yl)acetate
CID 10933212
1-(3-methylthiophen-2-yl)ethanone;tetrachloromethane
CID 91068809
ethyl (Z)-2-methyl-3-(3-methylthiophen-2-yl)but-2-enoate
CID 104503630
2-ethyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 75496204
[3-(hydroxymethyl)oxetan-3-yl]-(3-methylthiophen-2-yl)methanone
CID 116922663
3-methyl-2-pent-1-en-2-ylthiophene
CID 143333481

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one (CID 116747596) is 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one is CCC(CC)(OC)C(=O)c1sccc1C.
What is the InChIKey of 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one?
The InChIKey is OLVACTRECBMMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-12(6-2,14-4)11(13)10-9(3)7-8-15-10/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one?
2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one has a molecular weight of 226.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methoxy-1-(3-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 116747596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).