1-(2,4-dimethylphenyl)sulfinylpentan-2-one

C13H18O2S — CID 64637633

IUPAC1-(2,4-dimethylphenyl)sulfinylpentan-2-one
SMILESCCCC(=O)CS(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H18O2S/c1-4-5-12(14)9-16(15)13-7-6-10(2)8-11(13)3/h6-8H,4-5,9H2,1-3H3
InChIKeyXROAKNQHSPMAIC-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.78
Rot. Bonds5

About 1-(2,4-dimethylphenyl)sulfinylpentan-2-one

1-(2,4-dimethylphenyl)sulfinylpentan-2-one (PubChem CID 64637633) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfinylpentan-2-one.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfinylpentan-2-one
PubChem CID64637633
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(2,4-dimethylphenyl)sulfinylpentan-2-one
SMILESCCCC(=O)CS(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H18O2S/c1-4-5-12(14)9-16(15)13-7-6-10(2)8-11(13)3/h6-8H,4-5,9H2,1-3H3
InChIKeyXROAKNQHSPMAIC-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637629
1-(4-chlorophenyl)-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637447
1-(3-bromothiophen-2-yl)-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637812
1-(2,5-difluorophenyl)sulfinylpentan-2-one
CID 64638329
N-[(3,5-difluorophenyl)methyl]-2-[(R)-(2,4-dimethylphenyl)sulfinyl]acetamide
CID 97069827
2-(2,4-dimethylphenyl)sulfinyl-1-(3-fluorophenyl)ethanone
CID 64637459
3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
CID 116694903
2-(2,4-dimethylphenyl)sulfinyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 64637809
1-(2,4-dimethylphenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64639745
1-(2-methylphenyl)sulfinylbutan-2-one
CID 64641154
1-(3,4-difluorophenyl)sulfinylpentan-2-one
CID 64638301
5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 61304332

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfinylpentan-2-one?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfinylpentan-2-one (CID 64637633) is 1-(2,4-dimethylphenyl)sulfinylpentan-2-one.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfinylpentan-2-one?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfinylpentan-2-one is CCCC(=O)CS(=O)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfinylpentan-2-one?
The InChIKey is XROAKNQHSPMAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-5-12(14)9-16(15)13-7-6-10(2)8-11(13)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfinylpentan-2-one?
1-(2,4-dimethylphenyl)sulfinylpentan-2-one has a molecular weight of 238.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfinylpentan-2-one is sourced from PubChem (CID 64637633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).