4-phenylsulfanylbutylazanium chloride

C10H16ClNS — CID 118514341

IUPAC4-phenylsulfanylbutylazanium chloride
SMILES[Cl-].[NH3+]CCCCSc1ccccc1
InChIInChI=1S/C10H15NS.ClH/c11-8-4-5-9-12-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H
InChIKeyMSVSKXPIYZYWNO-UHFFFAOYSA-N
MW217.77 g/mol
LogP-1.20
Rot. Bonds5

About 4-phenylsulfanylbutylazanium chloride

4-phenylsulfanylbutylazanium chloride (PubChem CID 118514341) has the molecular formula C10H16ClNS and a molecular weight of 217.77 g/mol. Its IUPAC name is 4-phenylsulfanylbutylazanium chloride.

Molecular Properties

Compound Name4-phenylsulfanylbutylazanium chloride
PubChem CID118514341
Molecular FormulaC10H16ClNS
Molecular Weight217.77 g/mol
Exact Mass217.07
IUPAC Name4-phenylsulfanylbutylazanium chloride
SMILES[Cl-].[NH3+]CCCCSc1ccccc1
InChIInChI=1S/C10H15NS.ClH/c11-8-4-5-9-12-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H
InChIKeyMSVSKXPIYZYWNO-UHFFFAOYSA-N
XLogP-1.20
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.77
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenylsulfanylpropylazanium chloride
CID 70560097
4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium
CID 7032260
5-phenylsulfanylpentan-1-amine
CID 15227684
nickel;octylsulfanylbenzene
CID 157277722
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
11-phenylsulfanylundecanoic acid
CID 4109674
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
10-azidodecylsulfanylbenzene
CID 134842747
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbutylazanium chloride?
The IUPAC name of 4-phenylsulfanylbutylazanium chloride (CID 118514341) is 4-phenylsulfanylbutylazanium chloride.
What is the SMILES notation for 4-phenylsulfanylbutylazanium chloride?
The canonical SMILES for 4-phenylsulfanylbutylazanium chloride is [Cl-].[NH3+]CCCCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbutylazanium chloride?
The InChIKey is MSVSKXPIYZYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS.ClH/c11-8-4-5-9-12-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H.
What are the key properties of 4-phenylsulfanylbutylazanium chloride?
4-phenylsulfanylbutylazanium chloride has a molecular weight of 217.77 g/mol, XLogP of -1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbutylazanium chloride is sourced from PubChem (CID 118514341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).