1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone

C12H17ClO2S — CID 103284397

IUPAC1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone
SMILESCCCC(C)COCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClO2S/c1-3-4-9(2)7-15-8-10(14)11-5-6-12(13)16-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLNGBFVUAQLYMFT-UHFFFAOYSA-N
MW260.79 g/mol
LogP4.04
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone

1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone (PubChem CID 103284397) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone
PubChem CID103284397
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone
SMILESCCCC(C)COCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClO2S/c1-3-4-9(2)7-15-8-10(14)11-5-6-12(13)16-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyLNGBFVUAQLYMFT-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
1-(5-chlorothiophen-2-yl)-2-phenylmethoxyethanone
CID 62030962
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43411964
1-(5-chlorothiophen-2-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43413871
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
6-amino-1-(5-chlorothiophen-2-yl)-4-methylhexan-1-one
CID 116581530
2-[(3-chlorophenyl)methoxy]-1-(5-chlorothiophen-2-yl)ethanone
CID 65126522
5-chloro-N-(1-hydrazinyl-4-methyl-1-oxoheptan-2-yl)thiophene-2-carboxamide
CID 142509377
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
1-(5-chlorothiophen-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43228210
1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147100
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone (CID 103284397) is 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone is CCCC(C)COCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone?
The InChIKey is LNGBFVUAQLYMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-3-4-9(2)7-15-8-10(14)11-5-6-12(13)16-11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone?
1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone has a molecular weight of 260.79 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone is sourced from PubChem (CID 103284397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).