2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium

C14H22NO2S+ — CID 10638189

IUPAC2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium
SMILESCCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1
InChIKeyAGUNHRMMKYCFLG-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.18
Rot. Bonds5

About 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium

2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium (PubChem CID 10638189) has the molecular formula C14H22NO2S+ and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium
PubChem CID10638189
Molecular FormulaC14H22NO2S+
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium
SMILESCCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1
InChIKeyAGUNHRMMKYCFLG-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium?
The IUPAC name of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium (CID 10638189) is 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium.
What is the SMILES notation for 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium?
The canonical SMILES for 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium is CCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium?
The InChIKey is AGUNHRMMKYCFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1.
What are the key properties of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium?
2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium has a molecular weight of 268.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium is sourced from PubChem (CID 10638189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).