3-tritylsulfanylpropane-1,2-diol

C22H22O2S — CID 14285894

IUPAC3-tritylsulfanylpropane-1,2-diol
SMILESOCC(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O2S/c23-16-21(24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24H,16-17H2
InChIKeyNRKXCTOLUMXPMO-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.06
Rot. Bonds7

About 3-tritylsulfanylpropane-1,2-diol

3-tritylsulfanylpropane-1,2-diol (PubChem CID 14285894) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-tritylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-tritylsulfanylpropane-1,2-diol
PubChem CID14285894
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name3-tritylsulfanylpropane-1,2-diol
SMILESOCC(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22O2S/c23-16-21(24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24H,16-17H2
InChIKeyNRKXCTOLUMXPMO-UHFFFAOYSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tritylsulfanylpropane-1,2-diol?
The IUPAC name of 3-tritylsulfanylpropane-1,2-diol (CID 14285894) is 3-tritylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-tritylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-tritylsulfanylpropane-1,2-diol is OCC(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-tritylsulfanylpropane-1,2-diol?
The InChIKey is NRKXCTOLUMXPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S/c23-16-21(24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24H,16-17H2.
What are the key properties of 3-tritylsulfanylpropane-1,2-diol?
3-tritylsulfanylpropane-1,2-diol has a molecular weight of 350.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tritylsulfanylpropane-1,2-diol is sourced from PubChem (CID 14285894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).