1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol

C12H18O3S — CID 62472724

IUPAC1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
SMILESCc1ccc(C)c(CC(O)CS(C)(=O)=O)c1
InChIInChI=1S/C12H18O3S/c1-9-4-5-10(2)11(6-9)7-12(13)8-16(3,14)15/h4-6,12-13H,7-8H2,1-3H3
InChIKeyMHBTVTAVTVWWKT-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.25
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol

1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol (PubChem CID 62472724) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
PubChem CID62472724
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
SMILESCc1ccc(C)c(CC(O)CS(C)(=O)=O)c1
InChIInChI=1S/C12H18O3S/c1-9-4-5-10(2)11(6-9)7-12(13)8-16(3,14)15/h4-6,12-13H,7-8H2,1-3H3
InChIKeyMHBTVTAVTVWWKT-UHFFFAOYSA-N
XLogP1.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-methylsulfonylpropan-2-ol
CID 106868016
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
1-(2,5-dimethylphenyl)-3-methoxybutan-2-ol
CID 79616300
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
CID 82075422
1-(2,5-dimethylphenyl)-5,5,5-trifluoropentan-2-ol
CID 79953572
1-(2,5-dimethylphenyl)-6-methylheptan-2-ol
CID 115830018
1-(5-methyl-2-pyridinyl)-3-methylsulfonylpropan-2-ol
CID 66460328
1-(2,5-dimethylphenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135661
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
1-(2,5-dimethylphenyl)-5-methoxypentan-2-ol
CID 65091903
1-(2,5-dimethylphenyl)-3-ethylpentan-2-ol
CID 63016045
1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 104519964

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol (CID 62472724) is 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol is Cc1ccc(C)c(CC(O)CS(C)(=O)=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol?
The InChIKey is MHBTVTAVTVWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9-4-5-10(2)11(6-9)7-12(13)8-16(3,14)15/h4-6,12-13H,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol?
1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol has a molecular weight of 242.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol is sourced from PubChem (CID 62472724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).