[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium

C27H30NO4S+ — CID 160930446

IUPAC[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CC(=O)OCC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30NO4S/c1-3-31-26(29)20-28(21-27(30)32-4-2)19-22-15-17-25(18-16-22)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,3-4,19-21H2,1-2H3/q+1
InChIKeyAMUCSBKNCNJAPK-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.71
Rot. Bonds11

About [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium

[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium (PubChem CID 160930446) has the molecular formula C27H30NO4S+ and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
PubChem CID160930446
Molecular FormulaC27H30NO4S+
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Name[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CC(=O)OCC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30NO4S/c1-3-31-26(29)20-28(21-27(30)32-4-2)19-22-15-17-25(18-16-22)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,3-4,19-21H2,1-2H3/q+1
InChIKeyAMUCSBKNCNJAPK-UHFFFAOYSA-N
XLogP4.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
ethyl 2-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]acetate
CID 47425316
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 175214762
ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
CID 3821334
ethyl 2-[benzyl(pyrrolidin-1-ylmethyl)amino]acetate
CID 174861955
ethyl 2-[benzyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]acetate
CID 78962416

Frequently Asked Questions

What is the IUPAC name of [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium (CID 160930446) is [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CC(=O)OCC)Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium?
The InChIKey is AMUCSBKNCNJAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO4S/c1-3-31-26(29)20-28(21-27(30)32-4-2)19-22-15-17-25(18-16-22)33(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,3-4,19-21H2,1-2H3/q+1.
What are the key properties of [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium?
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium has a molecular weight of 464.61 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 160930446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).