O-trityl ethanethioate

C21H18OS — CID 3057355

IUPACO-trityl ethanethioate
SMILESCC(=S)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS/c1-17(23)22-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
InChIKeyXWBBVOQHRYJBCT-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.34
Rot. Bonds4

About O-trityl ethanethioate

O-trityl ethanethioate (PubChem CID 3057355) has the molecular formula C21H18OS and a molecular weight of 318.44 g/mol. Its IUPAC name is O-trityl ethanethioate.

Molecular Properties

Compound NameO-trityl ethanethioate
PubChem CID3057355
Molecular FormulaC21H18OS
Molecular Weight318.44 g/mol
Exact Mass318.11
IUPAC NameO-trityl ethanethioate
SMILESCC(=S)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18OS/c1-17(23)22-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3
InChIKeyXWBBVOQHRYJBCT-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-trityl ethanethioate?
The IUPAC name of O-trityl ethanethioate (CID 3057355) is O-trityl ethanethioate.
What is the SMILES notation for O-trityl ethanethioate?
The canonical SMILES for O-trityl ethanethioate is CC(=S)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of O-trityl ethanethioate?
The InChIKey is XWBBVOQHRYJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS/c1-17(23)22-21(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3.
What are the key properties of O-trityl ethanethioate?
O-trityl ethanethioate has a molecular weight of 318.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-trityl ethanethioate is sourced from PubChem (CID 3057355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).