2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol

C13H20O3S — CID 111435451

IUPAC2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
SMILESCC(C)(O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-13(2,14)11-17(15,16)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyKVMRLEOHCRHHBE-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.80
Rot. Bonds6

About 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol

2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol (PubChem CID 111435451) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
PubChem CID111435451
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
SMILESCC(C)(O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-13(2,14)11-17(15,16)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyKVMRLEOHCRHHBE-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1-(3-phenylpropylsulfonyl)propan-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
The IUPAC name of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol (CID 111435451) is 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
The canonical SMILES for 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol is CC(C)(O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
The InChIKey is KVMRLEOHCRHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-13(2,14)11-17(15,16)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-11H2,1-2H3.
What are the key properties of 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol?
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol has a molecular weight of 256.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol is sourced from PubChem (CID 111435451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).