2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone

C14H20O2S — CID 107767608

IUPAC2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CS(=O)C(C)C(C)C)c1
InChIInChI=1S/C14H20O2S/c1-10(2)12(4)17(16)9-14(15)13-7-5-6-11(3)8-13/h5-8,10,12H,9H2,1-4H3
InChIKeyWNWMDSOJBGULMP-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.97
Rot. Bonds5

About 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone

2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone (PubChem CID 107767608) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone
PubChem CID107767608
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CS(=O)C(C)C(C)C)c1
InChIInChI=1S/C14H20O2S/c1-10(2)12(4)17(16)9-14(15)13-7-5-6-11(3)8-13/h5-8,10,12H,9H2,1-4H3
InChIKeyWNWMDSOJBGULMP-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone
CID 64639266
2-(2,5-dimethylphenyl)sulfinyl-1-(3-methylphenyl)ethanone
CID 64637434
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156
2-[3,3-dimethylbutan-2-yl(methyl)amino]-1-(3-methylphenyl)ethanone
CID 55010786
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
2-(3,4-difluorophenyl)sulfinyl-1-(3-methylphenyl)ethanone
CID 64638502
2-(3-methylphenyl)sulfinyl-1-phenylethanone
CID 64639967
6-amino-4-methyl-1-(3-methylphenyl)hexan-1-one
CID 116581619
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone (CID 107767608) is 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)CS(=O)C(C)C(C)C)c1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone?
The InChIKey is WNWMDSOJBGULMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)12(4)17(16)9-14(15)13-7-5-6-11(3)8-13/h5-8,10,12H,9H2,1-4H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone?
2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 107767608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).