3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol

C13H20O2S — CID 159407193

IUPAC3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
SMILESCC(C)(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C13H20O2S/c1-13(2,10-16-9-12(15)8-14)11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3
InChIKeyVQUKHODBVJAETP-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.05
Rot. Bonds6

About 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol

3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol (PubChem CID 159407193) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
PubChem CID159407193
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
SMILESCC(C)(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C13H20O2S/c1-13(2,10-16-9-12(15)8-14)11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3
InChIKeyVQUKHODBVJAETP-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol 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 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol (CID 159407193) is 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol is CC(C)(CSCC(O)CO)c1ccccc1.
What is the InChIKey of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
The InChIKey is VQUKHODBVJAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-13(2,10-16-9-12(15)8-14)11-6-4-3-5-7-11/h3-7,12,14-15H,8-10H2,1-2H3.
What are the key properties of 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol?
3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol has a molecular weight of 240.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 159407193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).