3-(2-methylsulfonylphenyl)pentan-2-ol

C12H18O3S — CID 63201177

IUPAC3-(2-methylsulfonylphenyl)pentan-2-ol
SMILESCCC(c1ccccc1S(C)(=O)=O)C(C)O
InChIInChI=1S/C12H18O3S/c1-4-10(9(2)13)11-7-5-6-8-12(11)16(3,14)15/h5-10,13H,4H2,1-3H3
InChIKeyKTEQONKYRIYNFV-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.96
Rot. Bonds4

About 3-(2-methylsulfonylphenyl)pentan-2-ol

3-(2-methylsulfonylphenyl)pentan-2-ol (PubChem CID 63201177) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(2-methylsulfonylphenyl)pentan-2-ol.

Molecular Properties

Compound Name3-(2-methylsulfonylphenyl)pentan-2-ol
PubChem CID63201177
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name3-(2-methylsulfonylphenyl)pentan-2-ol
SMILESCCC(c1ccccc1S(C)(=O)=O)C(C)O
InChIInChI=1S/C12H18O3S/c1-4-10(9(2)13)11-7-5-6-8-12(11)16(3,14)15/h5-10,13H,4H2,1-3H3
InChIKeyKTEQONKYRIYNFV-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylsulfonylphenyl)pentan-2-one
CID 63196318
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
3-(2-hydroxypentan-3-yl)benzene-1,2-diol
CID 174450984
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine
CID 63200036
1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
CID 63205183
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
(2S)-3-phenylpentan-2-ol
CID 45048673
[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
CID 39977787
2-(2-aminopentan-3-yl)-N-ethylbenzenesulfonamide
CID 63200269
N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 82000301
(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol
CID 175083612

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylphenyl)pentan-2-ol?
The IUPAC name of 3-(2-methylsulfonylphenyl)pentan-2-ol (CID 63201177) is 3-(2-methylsulfonylphenyl)pentan-2-ol.
What is the SMILES notation for 3-(2-methylsulfonylphenyl)pentan-2-ol?
The canonical SMILES for 3-(2-methylsulfonylphenyl)pentan-2-ol is CCC(c1ccccc1S(C)(=O)=O)C(C)O.
What is the InChIKey of 3-(2-methylsulfonylphenyl)pentan-2-ol?
The InChIKey is KTEQONKYRIYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-10(9(2)13)11-7-5-6-8-12(11)16(3,14)15/h5-10,13H,4H2,1-3H3.
What are the key properties of 3-(2-methylsulfonylphenyl)pentan-2-ol?
3-(2-methylsulfonylphenyl)pentan-2-ol has a molecular weight of 242.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylphenyl)pentan-2-ol is sourced from PubChem (CID 63201177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).