1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one

C12H18O2S — CID 114969997

IUPAC1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCOc1ccsc1C(=O)CCC(C)(C)C
InChIInChI=1S/C12H18O2S/c1-12(2,3)7-5-9(13)11-10(14-4)6-8-15-11/h6,8H,5,7H2,1-4H3
InChIKeyGEHFVVTWCZYFRA-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.77
Rot. Bonds4

About 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one

1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 114969997) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one
PubChem CID114969997
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCOc1ccsc1C(=O)CCC(C)(C)C
InChIInChI=1S/C12H18O2S/c1-12(2,3)7-5-9(13)11-10(14-4)6-8-15-11/h6,8H,5,7H2,1-4H3
InChIKeyGEHFVVTWCZYFRA-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxythiophen-2-yl)butan-1-one
CID 81118922
3-(4-methoxyphenyl)-1-(3-methoxythiophen-2-yl)propan-1-one
CID 81118412
2-(4-tert-butylphenyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 114967861
1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965048
1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114969994
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
potassium 3-methoxythiophene-2-carboxylate
CID 172727491
methyl 2-[(3-methoxythiophene-2-carbonyl)amino]-2-methylpentanoate
CID 78945933
2-(3-methoxyphenyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 81122443
N-(3-chloro-2,2-dimethylpropyl)-3-methoxythiophene-2-carboxamide
CID 115364635
N-(1-chloro-2-methylbutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 114303689
2-(3,4-dichlorophenyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 81122836

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one (CID 114969997) is 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one is COc1ccsc1C(=O)CCC(C)(C)C.
What is the InChIKey of 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is GEHFVVTWCZYFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-12(2,3)7-5-9(13)11-10(14-4)6-8-15-11/h6,8H,5,7H2,1-4H3.
What are the key properties of 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one?
1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 226.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114969997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).