4-(benzenesulfinyl)butylazanium chloride

C10H16ClNOS — CID 118514356

IUPAC4-(benzenesulfinyl)butylazanium chloride
SMILES[Cl-].[NH3+]CCCCS(=O)c1ccccc1
InChIInChI=1S/C10H15NOS.ClH/c11-8-4-5-9-13(12)10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H
InChIKeyITOSNOHRXLQAIY-UHFFFAOYSA-N
MW233.76 g/mol
LogP-2.18
Rot. Bonds5

About 4-(benzenesulfinyl)butylazanium chloride

4-(benzenesulfinyl)butylazanium chloride (PubChem CID 118514356) has the molecular formula C10H16ClNOS and a molecular weight of 233.76 g/mol. Its IUPAC name is 4-(benzenesulfinyl)butylazanium chloride.

Molecular Properties

Compound Name4-(benzenesulfinyl)butylazanium chloride
PubChem CID118514356
Molecular FormulaC10H16ClNOS
Molecular Weight233.76 g/mol
Exact Mass233.06
IUPAC Name4-(benzenesulfinyl)butylazanium chloride
SMILES[Cl-].[NH3+]CCCCS(=O)c1ccccc1
InChIInChI=1S/C10H15NOS.ClH/c11-8-4-5-9-13(12)10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H
InChIKeyITOSNOHRXLQAIY-UHFFFAOYSA-N
XLogP-2.18
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfinyl)butylazanium chloride with MolForge

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

Launch Full Analysis

Related Compounds

6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
octadecylsulfinylbenzene
CID 10937741
pent-4-enylsulfinylbenzene
CID 15893040
[(R)-hex-5-ynylsulfinyl]benzene
CID 125476852
2-[(S)-phenylsulfinyl]ethanamine
CID 51410895
1-[4-(benzenesulfinyl)butyl]imidazole
CID 58580469
5,5,7,7-tetramethyloctylsulfinylbenzene
CID 143236575
3-(benzenesulfinyl)propyl-trimethoxysilane
CID 18512472
14-(benzenesulfinyl)-2,2-dichlorotetradecanoic acid
CID 10047802
1-fluoro-4-(4-phenylbutylsulfinyl)benzene
CID 114334866
iodozinc(1+);propylsulfinylbenzene
CID 14906269
3-(benzenesulfinyl)-N-(2-methoxyethyl)propan-1-amine
CID 64660415

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)butylazanium chloride?
The IUPAC name of 4-(benzenesulfinyl)butylazanium chloride (CID 118514356) is 4-(benzenesulfinyl)butylazanium chloride.
What is the SMILES notation for 4-(benzenesulfinyl)butylazanium chloride?
The canonical SMILES for 4-(benzenesulfinyl)butylazanium chloride is [Cl-].[NH3+]CCCCS(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfinyl)butylazanium chloride?
The InChIKey is ITOSNOHRXLQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS.ClH/c11-8-4-5-9-13(12)10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H.
What are the key properties of 4-(benzenesulfinyl)butylazanium chloride?
4-(benzenesulfinyl)butylazanium chloride has a molecular weight of 233.76 g/mol, XLogP of -2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)butylazanium chloride is sourced from PubChem (CID 118514356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).