2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride

C19H24ClNO2S — CID 26557

IUPAC2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC(=O)Cc1ccccc1SCc1ccccc1.[Cl-]
InChIInChI=1S/C19H23NO2S.ClH/c1-20(2)12-13-22-19(21)14-17-10-6-7-11-18(17)23-15-16-8-4-3-5-9-16;/h3-11H,12-15H2,1-2H3;1H
InChIKeyZRZOLLDYZHIBNJ-UHFFFAOYSA-N
MW365.93 g/mol
LogP-0.79
Rot. Bonds8

About 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride

2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride (PubChem CID 26557) has the molecular formula C19H24ClNO2S and a molecular weight of 365.93 g/mol. Its IUPAC name is 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride
PubChem CID26557
Molecular FormulaC19H24ClNO2S
Molecular Weight365.93 g/mol
Exact Mass365.12
IUPAC Name2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC(=O)Cc1ccccc1SCc1ccccc1.[Cl-]
InChIInChI=1S/C19H23NO2S.ClH/c1-20(2)12-13-22-19(21)14-17-10-6-7-11-18(17)23-15-16-8-4-3-5-9-16;/h3-11H,12-15H2,1-2H3;1H
InChIKeyZRZOLLDYZHIBNJ-UHFFFAOYSA-N
XLogP-0.79
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride (CID 26557) is 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride is C[NH+](C)CCOC(=O)Cc1ccccc1SCc1ccccc1.[Cl-].
What is the InChIKey of 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride?
The InChIKey is ZRZOLLDYZHIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S.ClH/c1-20(2)12-13-22-19(21)14-17-10-6-7-11-18(17)23-15-16-8-4-3-5-9-16;/h3-11H,12-15H2,1-2H3;1H.
What are the key properties of 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride?
2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride has a molecular weight of 365.93 g/mol, XLogP of -0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 26557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).