1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol

C13H20O3S — CID 65147990

IUPAC1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(C(O)CCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C13H20O3S/c1-10-6-7-12(11(2)9-10)13(14)5-4-8-17(3,15)16/h6-7,9,13-14H,4-5,8H2,1-3H3
InChIKeySLYAIRFOUOHPSL-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.16
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol

1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 65147990) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID65147990
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(C(O)CCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C13H20O3S/c1-10-6-7-12(11(2)9-10)13(14)5-4-8-17(3,15)16/h6-7,9,13-14H,4-5,8H2,1-3H3
InChIKeySLYAIRFOUOHPSL-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148088
[1-(2,4-dimethylphenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290842
1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780077
(1R)-3-amino-1-(2,4-dimethylphenyl)propan-1-ol
CID 93182212
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
CID 82075433
5-(2,4-dimethylphenyl)-N-ethyl-5-hydroxypentanamide
CID 112510395
2-amino-1-(2,4-dimethylphenyl)ethanol;hydrochloride
CID 137346924
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
1-(2,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64646609
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol (CID 65147990) is 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol is Cc1ccc(C(O)CCCS(C)(=O)=O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is SLYAIRFOUOHPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10-6-7-12(11(2)9-10)13(14)5-4-8-17(3,15)16/h6-7,9,13-14H,4-5,8H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol?
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 65147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).