2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol

C13H20O3S — CID 111799647

IUPAC2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol
SMILESCc1ccccc1CS(=O)(=O)CCC(C)(C)O
InChIInChI=1S/C13H20O3S/c1-11-6-4-5-7-12(11)10-17(15,16)9-8-13(2,3)14/h4-7,14H,8-10H2,1-3H3
InChIKeyPMCFDLDWMXKOBK-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.07
Rot. Bonds5

About 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol

2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol (PubChem CID 111799647) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol
PubChem CID111799647
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol
SMILESCc1ccccc1CS(=O)(=O)CCC(C)(C)O
InChIInChI=1S/C13H20O3S/c1-11-6-4-5-7-12(11)10-17(15,16)9-8-13(2,3)14/h4-7,14H,8-10H2,1-3H3
InChIKeyPMCFDLDWMXKOBK-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-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

Sulfone, benzyl dodecyl
CID 3052393
1,1,1-Trifluoro-3-(2-phenylethylsulfonyl)propane-2,2-diol
CID 76312474
(2-(Methylsulfonyl)ethyl)benzene
CID 12424890
[(2-Methylpropane-2-sulfonyl)methyl]benzene
CID 242410
2-(2-methylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91000662
[(Butylsulfonyl)methyl]benzene
CID 220093
Benzyl octyl sulfone
CID 4216496
3-[(2-Methylbenzyl)sulfonyl]propanoic acid
CID 4086806
2-(1-Phenylpropylsulfonyl)ethanol
CID 71857010
2-[1-(4-Fluorophenyl)propylsulfonyl]ethanol
CID 71857027
1,1-Dioxo-3-(2-phenylethyl)thietan-3-ol
CID 145975086
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol?
The IUPAC name of 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol (CID 111799647) is 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol?
The canonical SMILES for 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol is Cc1ccccc1CS(=O)(=O)CCC(C)(C)O.
What is the InChIKey of 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol?
The InChIKey is PMCFDLDWMXKOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11-6-4-5-7-12(11)10-17(15,16)9-8-13(2,3)14/h4-7,14H,8-10H2,1-3H3.
What are the key properties of 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol?
2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol has a molecular weight of 256.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylphenyl)methylsulfonyl]butan-2-ol is sourced from PubChem (CID 111799647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).