1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol

C12H18O3S — CID 104521030

IUPAC1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol
SMILESCc1ccc(C(O)C(C)S(C)(=O)=O)cc1C
InChIInChI=1S/C12H18O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h5-7,10,12-13H,1-4H3
InChIKeyRUEFITVCXOSIGM-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.77
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol

1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol (PubChem CID 104521030) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol
PubChem CID104521030
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol
SMILESCc1ccc(C(O)C(C)S(C)(=O)=O)cc1C
InChIInChI=1S/C12H18O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h5-7,10,12-13H,1-4H3
InChIKeyRUEFITVCXOSIGM-UHFFFAOYSA-N
XLogP1.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-diethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521255
1-(4-chlorophenyl)-2-methylsulfonylpropan-1-ol
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1-(3-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550104
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
1-(3,4-dimethylphenyl)ethanesulfonamide
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1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(3,4-dimethylphenyl)-2-methoxypropan-1-ol
CID 79617741
2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 115824076
1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148550
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
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1-[4-(2-methylbutan-2-yl)phenyl]-2-methylsulfonylpropan-1-ol
CID 104521221

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol (CID 104521030) is 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol is Cc1ccc(C(O)C(C)S(C)(=O)=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol?
The InChIKey is RUEFITVCXOSIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h5-7,10,12-13H,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol?
1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol has a molecular weight of 242.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 104521030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).