1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone

C13H20O2S2 — CID 107767827

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone
SMILESCCC(C)CS(=O)CC(=O)c1cc(C)sc1C
InChIInChI=1S/C13H20O2S2/c1-5-9(2)7-17(15)8-13(14)12-6-10(3)16-11(12)4/h6,9H,5,7-8H2,1-4H3
InChIKeyLJUGZHJRXUHLQZ-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.34
Rot. Bonds6

About 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone

1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone (PubChem CID 107767827) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone
PubChem CID107767827
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone
SMILESCCC(C)CS(=O)CC(=O)c1cc(C)sc1C
InChIInChI=1S/C13H20O2S2/c1-5-9(2)7-17(15)8-13(14)12-6-10(3)16-11(12)4/h6,9H,5,7-8H2,1-4H3
InChIKeyLJUGZHJRXUHLQZ-UHFFFAOYSA-N
XLogP3.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-2-(2-methylbutylsulfinyl)ethanone
CID 107767876
1-(2,5-dimethylthiophen-3-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64636296
1-(2,5-dimethylthiophen-3-yl)-2-methylbutan-1-one
CID 43161414
1-(2,5-dimethylthiophen-3-yl)-2-thiophen-2-ylsulfinylethanone
CID 64640088
2-(2,5-dimethylphenyl)sulfinyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 64637254
1-(2,5-dimethylthiophen-3-yl)-2-(4-methoxyphenyl)sulfinylethanone
CID 64638239
1-(2,5-dimethylthiophen-3-yl)-2-[2-methylpropyl(propan-2-yl)amino]ethanone
CID 54999652
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
2-(3-chlorophenyl)sulfinyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 64637762
1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 43222252
1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one
CID 15761215
1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
CID 64639325

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone (CID 107767827) is 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone is CCC(C)CS(=O)CC(=O)c1cc(C)sc1C.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone?
The InChIKey is LJUGZHJRXUHLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-5-9(2)7-17(15)8-13(14)12-6-10(3)16-11(12)4/h6,9H,5,7-8H2,1-4H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone has a molecular weight of 272.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylbutylsulfinyl)ethanone is sourced from PubChem (CID 107767827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).