2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride

C14H22ClNO2S — CID 10638188

IUPAC2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride
SMILESCCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C14H22NO2S.ClH/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;1H/q+1;/p-1
InChIKeyLNULBDKCSIPCNY-UHFFFAOYSA-M
MW303.86 g/mol
LogP0.19
Rot. Bonds5

About 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride

2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride (PubChem CID 10638188) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride
PubChem CID10638188
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride
SMILESCCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C14H22NO2S.ClH/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;1H/q+1;/p-1
InChIKeyLNULBDKCSIPCNY-UHFFFAOYSA-M
XLogP0.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 50.19
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'}

Analyze 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride?
The IUPAC name of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride (CID 10638188) is 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride is CCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-].
What is the InChIKey of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride?
The InChIKey is LNULBDKCSIPCNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22NO2S.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride?
2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethylazanium chloride has a molecular weight of 303.86 g/mol, XLogP of 0.19, 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 chloride is sourced from PubChem (CID 10638188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).