2-(3,4-dimethylphenyl)sulfinylpentan-3-one

C13H18O2S — CID 64869141

IUPAC2-(3,4-dimethylphenyl)sulfinylpentan-3-one
SMILESCCC(=O)C(C)S(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H18O2S/c1-5-13(14)11(4)16(15)12-7-6-9(2)10(3)8-12/h6-8,11H,5H2,1-4H3
InChIKeyPMFQZWRKSCTWAH-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.78
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfinylpentan-3-one

2-(3,4-dimethylphenyl)sulfinylpentan-3-one (PubChem CID 64869141) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfinylpentan-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfinylpentan-3-one
PubChem CID64869141
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(3,4-dimethylphenyl)sulfinylpentan-3-one
SMILESCCC(=O)C(C)S(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H18O2S/c1-5-13(14)11(4)16(15)12-7-6-9(2)10(3)8-12/h6-8,11H,5H2,1-4H3
InChIKeyPMFQZWRKSCTWAH-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
CID 64693818
3-(3,4-dimethylphenyl)sulfinylbutan-2-amine
CID 64659074
4-(3,4-dimethylphenyl)sulfinylpentan-2-amine
CID 64705005
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
CID 61302341
2-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690249
3-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690248
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
6-(3,4-dimethylphenyl)sulfinylhexan-3-one
CID 106808594
2-(4-amino-3-methylphenyl)sulfinyl-N-(ethylcarbamoyl)propanamide
CID 81182077
1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
CID 107767829
2-methyl-4-pentan-3-ylsulfinylaniline
CID 81181489
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfinylpentan-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfinylpentan-3-one (CID 64869141) is 2-(3,4-dimethylphenyl)sulfinylpentan-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfinylpentan-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfinylpentan-3-one is CCC(=O)C(C)S(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfinylpentan-3-one?
The InChIKey is PMFQZWRKSCTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-5-13(14)11(4)16(15)12-7-6-9(2)10(3)8-12/h6-8,11H,5H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfinylpentan-3-one?
2-(3,4-dimethylphenyl)sulfinylpentan-3-one has a molecular weight of 238.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfinylpentan-3-one is sourced from PubChem (CID 64869141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).