3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride

C19H24ClNO2S — CID 26546

IUPAC3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride
SMILESC[NH+](C)CCCOC(=O)c1ccccc1SCc1ccccc1.[Cl-]
InChIInChI=1S/C19H23NO2S.ClH/c1-20(2)13-8-14-22-19(21)17-11-6-7-12-18(17)23-15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
InChIKeyXFTAUJTYLXXSOK-UHFFFAOYSA-N
MW365.93 g/mol
LogP-0.33
Rot. Bonds8

About 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride

3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride (PubChem CID 26546) has the molecular formula C19H24ClNO2S and a molecular weight of 365.93 g/mol. Its IUPAC name is 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride
PubChem CID26546
Molecular FormulaC19H24ClNO2S
Molecular Weight365.93 g/mol
Exact Mass365.12
IUPAC Name3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride
SMILESC[NH+](C)CCCOC(=O)c1ccccc1SCc1ccccc1.[Cl-]
InChIInChI=1S/C19H23NO2S.ClH/c1-20(2)13-8-14-22-19(21)17-11-6-7-12-18(17)23-15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
InChIKeyXFTAUJTYLXXSOK-UHFFFAOYSA-N
XLogP-0.33
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 ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride?
The IUPAC name of 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride (CID 26546) is 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride.
What is the SMILES notation for 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride?
The canonical SMILES for 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride is C[NH+](C)CCCOC(=O)c1ccccc1SCc1ccccc1.[Cl-].
What is the InChIKey of 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride?
The InChIKey is XFTAUJTYLXXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S.ClH/c1-20(2)13-8-14-22-19(21)17-11-6-7-12-18(17)23-15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H.
What are the key properties of 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride?
3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride has a molecular weight of 365.93 g/mol, XLogP of -0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium chloride is sourced from PubChem (CID 26546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).