(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol

C13H20O4S — CID 10730903

IUPAC(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol
SMILESCC(C)(O)C[C@](C)(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-12(2,14)9-13(3,15)10-18(16,17)11-7-5-4-6-8-11/h4-8,14-15H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyFSCYHESCJQLOHV-ZDUSSCGKSA-N
MW272.37 g/mol
LogP1.37
Rot. Bonds5

About (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol

(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol (PubChem CID 10730903) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol
PubChem CID10730903
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol
SMILESCC(C)(O)C[C@](C)(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-12(2,14)9-13(3,15)10-18(16,17)11-7-5-4-6-8-11/h4-8,14-15H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyFSCYHESCJQLOHV-ZDUSSCGKSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol 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

4-[(3-Hydroxy-3-methylbutyl)thio]benzenesulfonamide
CID 13960356
4-[(3-Hydroxy-3-methylbutyl)sulfonyl]benzenesulfonamide
CID 13960360
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434
3-Methylbutylsulfonylbenzene
CID 11229611
2,4-Dimethylpentan-3-ylsulfonylbenzene
CID 86016974
1-((Phenylsulfinyl)methyl)cyclohexanol
CID 380799
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
(2S)-2-(benzenesulfonyl)butan-1-ol
CID 155934407
(2-Methylpropan-2-yl)oxymethylsulfonylbenzene
CID 10868059
4-(Benzenesulfonyl)butan-2-ol
CID 10943848

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol?
The IUPAC name of (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol (CID 10730903) is (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol is CC(C)(O)C[C@](C)(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol?
The InChIKey is FSCYHESCJQLOHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20O4S/c1-12(2,14)9-13(3,15)10-18(16,17)11-7-5-4-6-8-11/h4-8,14-15H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol?
(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol has a molecular weight of 272.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol is sourced from PubChem (CID 10730903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).