diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate

C23H24O2S — CID 86209985

IUPACdiphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
SMILESCC(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21S.C2H4O2/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2(3)4/h4-15H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyTWGBDCLPFRZRJS-UHFFFAOYSA-M
MW364.51 g/mol
LogP4.46
Rot. Bonds3

About diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate

diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate (PubChem CID 86209985) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate.

Molecular Properties

Compound Namediphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
PubChem CID86209985
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Namediphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
SMILESCC(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C21H21S.C2H4O2/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2(3)4/h4-15H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyTWGBDCLPFRZRJS-UHFFFAOYSA-M
XLogP4.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
CID 162307446
diphenyl-(2,4,6-trimethylphenyl)sulfanium;hexafluoroantimony(1-)
CID 23133103
diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 87878512
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
bis(3,5-dimethylphenyl)-phenylsulfanium
CID 22057408
[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium
CID 149225033
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium chloride
CID 172691925
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
CID 165110171
(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
CID 172681484
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600

Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate?
The IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate (CID 86209985) is diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate.
What is the SMILES notation for diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate?
The canonical SMILES for diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate is CC(=O)[O-].Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate?
The InChIKey is TWGBDCLPFRZRJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C2H4O2/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2(3)4/h4-15H,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate?
diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate has a molecular weight of 364.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate is sourced from PubChem (CID 86209985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).