2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol

C26H30O3S — CID 46939497

IUPAC2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
SMILESOCCOCCOCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O3S/c27-17-19-29-21-20-28-18-10-22-30-26(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,27H,10,17-22H2
InChIKeyMJMWISOCQCBTFF-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.13
Rot. Bonds13

About 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol

2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol (PubChem CID 46939497) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
PubChem CID46939497
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Name2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
SMILESOCCOCCOCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O3S/c27-17-19-29-21-20-28-18-10-22-30-26(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,27H,10,17-22H2
InChIKeyMJMWISOCQCBTFF-UHFFFAOYSA-N
XLogP5.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol?
The IUPAC name of 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol (CID 46939497) is 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol?
The canonical SMILES for 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol is OCCOCCOCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol?
The InChIKey is MJMWISOCQCBTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3S/c27-17-19-29-21-20-28-18-10-22-30-26(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,27H,10,17-22H2.
What are the key properties of 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol?
2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol has a molecular weight of 422.59 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol is sourced from PubChem (CID 46939497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).