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

C13H18O2S — CID 64639266

IUPAC2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone
SMILESCCC(C)S(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C13H18O2S/c1-4-11(3)16(15)9-13(14)12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyQKXRJQGOCSUHCT-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.72
Rot. Bonds5

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

2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone (PubChem CID 64639266) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone
PubChem CID64639266
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone
SMILESCCC(C)S(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C13H18O2S/c1-4-11(3)16(15)9-13(14)12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyQKXRJQGOCSUHCT-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutan-2-ylsulfinyl)-1-(3-methylphenyl)ethanone
CID 107767608
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156
3-(ethylamino)-1-(3-methylphenyl)butan-1-one
CID 116566722
2-(2,5-dimethylphenyl)sulfinyl-1-(3-methylphenyl)ethanone
CID 64637434
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-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone (CID 64639266) is 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone is CCC(C)S(=O)CC(=O)c1cccc(C)c1.
What is the InChIKey of 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone?
The InChIKey is QKXRJQGOCSUHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-11(3)16(15)9-13(14)12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone?
2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone has a molecular weight of 238.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfinyl-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 64639266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).