2-(2-phenylsulfanylethyl)propane-1,3-diol

C11H16O2S — CID 11218119

IUPAC2-(2-phenylsulfanylethyl)propane-1,3-diol
SMILESOCC(CO)CCSc1ccccc1
InChIInChI=1S/C11H16O2S/c12-8-10(9-13)6-7-14-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
InChIKeyCBRJNDZKSFGRJO-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.77
Rot. Bonds6

About 2-(2-phenylsulfanylethyl)propane-1,3-diol

2-(2-phenylsulfanylethyl)propane-1,3-diol (PubChem CID 11218119) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)propane-1,3-diol
PubChem CID11218119
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-(2-phenylsulfanylethyl)propane-1,3-diol
SMILESOCC(CO)CCSc1ccccc1
InChIInChI=1S/C11H16O2S/c12-8-10(9-13)6-7-14-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
InChIKeyCBRJNDZKSFGRJO-UHFFFAOYSA-N
XLogP1.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)propane-1,3-diol?
The IUPAC name of 2-(2-phenylsulfanylethyl)propane-1,3-diol (CID 11218119) is 2-(2-phenylsulfanylethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-phenylsulfanylethyl)propane-1,3-diol is OCC(CO)CCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)propane-1,3-diol?
The InChIKey is CBRJNDZKSFGRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c12-8-10(9-13)6-7-14-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2.
What are the key properties of 2-(2-phenylsulfanylethyl)propane-1,3-diol?
2-(2-phenylsulfanylethyl)propane-1,3-diol has a molecular weight of 212.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)propane-1,3-diol is sourced from PubChem (CID 11218119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).