[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium

C22H22NS+ — CID 149225033

IUPAC[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(N2CC2)c1
InChIInChI=1S/C22H22NS/c1-17-15-18(2)22(21(16-17)23-13-14-23)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-16H,13-14H2,1-2H3/q+1
InChIKeyXJEPYHDEGNKFHI-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.22
Rot. Bonds4

About [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium

[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium (PubChem CID 149225033) has the molecular formula C22H22NS+ and a molecular weight of 332.49 g/mol. Its IUPAC name is [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium
PubChem CID149225033
Molecular FormulaC22H22NS+
Molecular Weight332.49 g/mol
Exact Mass332.15
IUPAC Name[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(N2CC2)c1
InChIInChI=1S/C22H22NS/c1-17-15-18(2)22(21(16-17)23-13-14-23)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-16H,13-14H2,1-2H3/q+1
InChIKeyXJEPYHDEGNKFHI-UHFFFAOYSA-N
XLogP5.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(2,4,6-trimethylphenyl)sulfanium;hexafluoroantimony(1-)
CID 23133103
diphenyl-(2,4,6-trimethylphenyl)sulfanium acetate
CID 86209985
phenyl-bis(2,4,6-trimethylphenyl)sulfanium acetate
CID 162307446
2-(4-benzylpiperazin-1-yl)-4,6-dimethylaniline
CID 91672089
bis(3,5-dimethylphenyl)-phenylsulfanium
CID 22057408
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
bis(2,6-dimethylphenyl)-phenylsulfanium
CID 22057384
2-[4-(2,4,5-trimethylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051643
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
2,4-dimethyl-6-pyrrolidin-1-ylaniline
CID 91671740
(2-chlorophenyl)-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]methanone
CID 6456860
2-ethenyl-5-methyl-3-(4-phenylpiperazin-1-yl)aniline
CID 145076035

Frequently Asked Questions

What is the IUPAC name of [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium (CID 149225033) is [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium is Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(N2CC2)c1.
What is the InChIKey of [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium?
The InChIKey is XJEPYHDEGNKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NS/c1-17-15-18(2)22(21(16-17)23-13-14-23)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15-16H,13-14H2,1-2H3/q+1.
What are the key properties of [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium?
[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium has a molecular weight of 332.49 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 149225033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).