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

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Related Compounds

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3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
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2-[2-[(2-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-amine
CID 79581814
N-(2-methoxyethyl)-3-[(2-methylphenyl)methylsulfonyl]propan-1-amine
CID 64675850
[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
CID 107120125
4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
CID 94804904
N-[(4-fluorophenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 4207378
3-(2-methylphenyl)propane-1,1,1-triol
CID 141357716
4-(2-chlorophenyl)sulfonyl-2-methylbutan-2-ol
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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).