1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol

C12H18O3S — CID 102550150

IUPAC1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol
SMILESCCC(C(O)c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C12H18O3S/c1-4-11(16(3,14)15)12(13)10-8-6-5-7-9(10)2/h5-8,11-13H,4H2,1-3H3
InChIKeyFIOBBIGPQMBXNB-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.85
Rot. Bonds4

About 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol

1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol (PubChem CID 102550150) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol
PubChem CID102550150
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol
SMILESCCC(C(O)c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C12H18O3S/c1-4-11(16(3,14)15)12(13)10-8-6-5-7-9(10)2/h5-8,11-13H,4H2,1-3H3
InChIKeyFIOBBIGPQMBXNB-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-methylphenyl)-2-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

(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
[1-hydroxy-1-(2-methylphenyl)butan-2-yl] carbamate
CID 123953275
(4R)-4-(2-methylphenyl)hexanal
CID 102442403
1-methyl-2-(7-methylnonan-4-yl)benzene
CID 143620943
1-[1-hydroxy-3-(sulfamoylamino)propyl]-2-methylbenzene
CID 72703548
1-(2-methylphenyl)heptadecane-1-sulfonic acid
CID 23043373
bis[hydroxy-(2-methylphenyl)methyl]phosphinic acid
CID 73235896
[hydroxy-(2-methylphenyl)methyl]phosphonic acid
CID 130670017
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
2-[(R)-(2-methylphenyl)-phenylmethyl]sulfonylethanol
CID 97072701

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol (CID 102550150) is 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol is CCC(C(O)c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol?
The InChIKey is FIOBBIGPQMBXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-11(16(3,14)15)12(13)10-8-6-5-7-9(10)2/h5-8,11-13H,4H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol?
1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol has a molecular weight of 242.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol is sourced from PubChem (CID 102550150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).