1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone

C13H18O3S — CID 64641630

IUPAC1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCc1cccc(C(=O)CS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C13H18O3S/c1-10(2)8-17(15,16)9-13(14)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyZWGBKRMNEXSODQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.25
Rot. Bonds5

About 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone

1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 64641630) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
PubChem CID64641630
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
SMILESCc1cccc(C(=O)CS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C13H18O3S/c1-10(2)8-17(15,16)9-13(14)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyZWGBKRMNEXSODQ-UHFFFAOYSA-N
XLogP2.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[2-(3-methylphenyl)-2-oxoethyl]sulfonylacetamide
CID 114232961
2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
CID 64637916
1-(2-methoxy-4-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642175
2-(3,4-difluorophenyl)sulfonyl-1-(3-methylphenyl)ethanone
CID 64643351
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-methylphenyl)-2-(4-propan-2-ylphenyl)sulfanylethanone
CID 43802265
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
3-(ethylamino)-1-(3-methylphenyl)butan-1-one
CID 116566722
2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone
CID 107767608
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone (CID 64641630) is 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone is Cc1cccc(C(=O)CS(=O)(=O)CC(C)C)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is ZWGBKRMNEXSODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(2)8-17(15,16)9-13(14)12-6-4-5-11(3)7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone?
1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 64641630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).