1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone

C13H17ClO2S — CID 107768059

IUPAC1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone
SMILESCC(C)CCS(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-10(2)7-8-17(16)9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3
InChIKeyQZXFCPBBCORKOE-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone

1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone (PubChem CID 107768059) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone
PubChem CID107768059
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone
SMILESCC(C)CCS(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClO2S/c1-10(2)7-8-17(16)9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3
InChIKeyQZXFCPBBCORKOE-UHFFFAOYSA-N
XLogP3.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-2-pentylsulfinylethanone
CID 107765619
3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
CID 107767987
1-(2-chlorophenyl)-2-(3-methylbutylsulfonyl)ethanone
CID 107767968
2-[butan-2-yl(ethyl)amino]-1-(2-chlorophenyl)ethanone
CID 43796012
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
3-(2-chlorophenyl)-3-oxopropanoyl chloride
CID 175437558
2-[[2-(2-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62036439
1-(2-chlorophenyl)-2-phosphanylethanone
CID 144986578
1-(2-fluorophenyl)-2-pentylsulfinylethanone
CID 107765698
1-(2-chlorophenyl)-2-(3,4-difluorophenyl)sulfinylethanone
CID 64638298
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone (CID 107768059) is 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone is CC(C)CCS(=O)CC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone?
The InChIKey is QZXFCPBBCORKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-10(2)7-8-17(16)9-13(15)11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone?
1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone has a molecular weight of 272.80 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3-methylbutylsulfinyl)ethanone is sourced from PubChem (CID 107768059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).