1-tritylsulfanylethanol

C21H20OS — CID 19027629

IUPAC1-tritylsulfanylethanol
SMILESCC(O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20OS/c1-17(22)23-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22H,1H3
InChIKeyIGDATKNRHWNUSI-UHFFFAOYSA-N
MW320.46 g/mol
LogP5.05
Rot. Bonds5

About 1-tritylsulfanylethanol

1-tritylsulfanylethanol (PubChem CID 19027629) has the molecular formula C21H20OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-tritylsulfanylethanol.

Molecular Properties

Compound Name1-tritylsulfanylethanol
PubChem CID19027629
Molecular FormulaC21H20OS
Molecular Weight320.46 g/mol
Exact Mass320.12
IUPAC Name1-tritylsulfanylethanol
SMILESCC(O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20OS/c1-17(22)23-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22H,1H3
InChIKeyIGDATKNRHWNUSI-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tritylsulfanylethanol?
The IUPAC name of 1-tritylsulfanylethanol (CID 19027629) is 1-tritylsulfanylethanol.
What is the SMILES notation for 1-tritylsulfanylethanol?
The canonical SMILES for 1-tritylsulfanylethanol is CC(O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tritylsulfanylethanol?
The InChIKey is IGDATKNRHWNUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS/c1-17(22)23-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22H,1H3.
What are the key properties of 1-tritylsulfanylethanol?
1-tritylsulfanylethanol has a molecular weight of 320.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritylsulfanylethanol is sourced from PubChem (CID 19027629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).