ethyl 2-tritylsulfanylacetate

C23H22O2S — CID 14853606

IUPACethyl 2-tritylsulfanylacetate
SMILESCCOC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c1-2-25-22(24)18-26-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyGWYLJEAGGOYYFB-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.27
Rot. Bonds7

About ethyl 2-tritylsulfanylacetate

ethyl 2-tritylsulfanylacetate (PubChem CID 14853606) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is ethyl 2-tritylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-tritylsulfanylacetate
PubChem CID14853606
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-tritylsulfanylacetate
SMILESCCOC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O2S/c1-2-25-22(24)18-26-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyGWYLJEAGGOYYFB-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
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 ethyl 2-tritylsulfanylacetate?
The IUPAC name of ethyl 2-tritylsulfanylacetate (CID 14853606) is ethyl 2-tritylsulfanylacetate.
What is the SMILES notation for ethyl 2-tritylsulfanylacetate?
The canonical SMILES for ethyl 2-tritylsulfanylacetate is CCOC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-tritylsulfanylacetate?
The InChIKey is GWYLJEAGGOYYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-2-25-22(24)18-26-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 2-tritylsulfanylacetate?
ethyl 2-tritylsulfanylacetate has a molecular weight of 362.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tritylsulfanylacetate is sourced from PubChem (CID 14853606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).