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

C12H18O3S — CID 65148550

IUPAC1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
SMILESCc1ccc(C(O)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C12H18O3S/c1-9-4-5-11(8-10(9)2)12(13)6-7-16(3,14)15/h4-5,8,12-13H,6-7H2,1-3H3
InChIKeyFMGDJYYJCHHMPJ-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.77
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol (PubChem CID 65148550) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
PubChem CID65148550
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
SMILESCc1ccc(C(O)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C12H18O3S/c1-9-4-5-11(8-10(9)2)12(13)6-7-16(3,14)15/h4-5,8,12-13H,6-7H2,1-3H3
InChIKeyFMGDJYYJCHHMPJ-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
1-(3-fluoro-4-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 65151867
1-(4-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 62606467
1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498
1-(6-methoxynaphthalen-2-yl)-3-methylsulfonylpropan-1-ol
CID 65148590
[1-(3,4-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290819
1-(2,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148088
(1R)-2-chloro-1-(3,4-dimethylphenyl)ethanol
CID 83000699
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 105091644

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol (CID 65148550) is 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol is Cc1ccc(C(O)CCS(C)(=O)=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol?
The InChIKey is FMGDJYYJCHHMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-9-4-5-11(8-10(9)2)12(13)6-7-16(3,14)15/h4-5,8,12-13H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol?
1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol has a molecular weight of 242.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 65148550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).