1-(2-methylphenyl)sulfinylbutan-2-one

C11H14O2S — CID 64641154

IUPAC1-(2-methylphenyl)sulfinylbutan-2-one
SMILESCCC(=O)CS(=O)c1ccccc1C
InChIInChI=1S/C11H14O2S/c1-3-10(12)8-14(13)11-7-5-4-6-9(11)2/h4-7H,3,8H2,1-2H3
InChIKeyKPNBMUJBHJRPLQ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.08
Rot. Bonds4

About 1-(2-methylphenyl)sulfinylbutan-2-one

1-(2-methylphenyl)sulfinylbutan-2-one (PubChem CID 64641154) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfinylbutan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfinylbutan-2-one
PubChem CID64641154
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name1-(2-methylphenyl)sulfinylbutan-2-one
SMILESCCC(=O)CS(=O)c1ccccc1C
InChIInChI=1S/C11H14O2S/c1-3-10(12)8-14(13)11-7-5-4-6-9(11)2/h4-7H,3,8H2,1-2H3
InChIKeyKPNBMUJBHJRPLQ-UHFFFAOYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)sulfinyl-1-(2,4,5-trimethylphenyl)ethanone
CID 64638938
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
1-(4-bromophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638337
1-cyclohexyl-2-(2-methylphenyl)sulfinylethanone
CID 113449628
1-(furan-2-yl)-2-(2-methylphenyl)sulfinylethanone
CID 64639348
1-(2,4-dimethylphenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64639745
3-(2-methylphenyl)sulfinylpropanoic acid
CID 61303171
methyl 3-(2-methylphenyl)sulfinylpropanoate
CID 61303374
1-(2,5-difluorophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638732
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)sulfinylethanone
CID 64640545
2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756299
N-(3-aminophenyl)-2-(2-methylphenyl)sulfinylacetamide
CID 61286825

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfinylbutan-2-one?
The IUPAC name of 1-(2-methylphenyl)sulfinylbutan-2-one (CID 64641154) is 1-(2-methylphenyl)sulfinylbutan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)sulfinylbutan-2-one?
The canonical SMILES for 1-(2-methylphenyl)sulfinylbutan-2-one is CCC(=O)CS(=O)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)sulfinylbutan-2-one?
The InChIKey is KPNBMUJBHJRPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-10(12)8-14(13)11-7-5-4-6-9(11)2/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)sulfinylbutan-2-one?
1-(2-methylphenyl)sulfinylbutan-2-one has a molecular weight of 210.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfinylbutan-2-one is sourced from PubChem (CID 64641154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).