1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one

C14H20O2S — CID 64640081

IUPAC1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
SMILESCCCS(=O)C(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H20O2S/c1-5-8-17(16)12(4)14(15)13-9-10(2)6-7-11(13)3/h6-7,9,12H,5,8H2,1-4H3
InChIKeyHNOURVKVKYLLSU-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.03
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one

1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one (PubChem CID 64640081) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
PubChem CID64640081
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
SMILESCCCS(=O)C(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C14H20O2S/c1-5-8-17(16)12(4)14(15)13-9-10(2)6-7-11(13)3/h6-7,9,12H,5,8H2,1-4H3
InChIKeyHNOURVKVKYLLSU-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
CID 43801300
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661
1-(2,5-dimethylphenyl)-2-[ethyl(2-methylpropyl)amino]propan-1-one
CID 43795907
4-(2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82349573
3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
CID 63223033
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
N-(5-amino-2-methylphenyl)-2-propylsulfinylpropanamide
CID 61302835
1-(2,5-dimethylphenyl)-2-[methyl(pentan-2-yl)amino]ethanone
CID 43796904
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one (CID 64640081) is 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one is CCCS(=O)C(C)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one?
The InChIKey is HNOURVKVKYLLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-8-17(16)12(4)14(15)13-9-10(2)6-7-11(13)3/h6-7,9,12H,5,8H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one?
1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one is sourced from PubChem (CID 64640081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).