[2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene

C25H28O2S — CID 12620556

IUPAC[2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene
SMILESCCOC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C25H28O2S/c1-3-26-24(27-4-2)20-28-25(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,3-4,20H2,1-2H3
InChIKeyIZRHGMMVKAQAHZ-UHFFFAOYSA-N
MW392.56 g/mol
LogP6.11
Rot. Bonds10

About [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene

[2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene (PubChem CID 12620556) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene.

Molecular Properties

Compound Name[2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene
PubChem CID12620556
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name[2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene
SMILESCCOC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C25H28O2S/c1-3-26-24(27-4-2)20-28-25(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,3-4,20H2,1-2H3
InChIKeyIZRHGMMVKAQAHZ-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene?
The IUPAC name of [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene (CID 12620556) is [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene.
What is the SMILES notation for [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene?
The canonical SMILES for [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene is CCOC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene?
The InChIKey is IZRHGMMVKAQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2S/c1-3-26-24(27-4-2)20-28-25(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,3-4,20H2,1-2H3.
What are the key properties of [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene?
[2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene has a molecular weight of 392.56 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-diethoxyethylsulfanyl(diphenyl)methyl]benzene is sourced from PubChem (CID 12620556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).