3-phenylsulfanylpropylazanium chloride

C9H14ClNS — CID 70560097

IUPAC3-phenylsulfanylpropylazanium chloride
SMILES[Cl-].[NH3+]CCCSc1ccccc1
InChIInChI=1S/C9H13NS.ClH/c10-7-4-8-11-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,10H2;1H
InChIKeyRAVLSRNUQXYLQG-UHFFFAOYSA-N
MW203.74 g/mol
LogP-1.59
Rot. Bonds4

About 3-phenylsulfanylpropylazanium chloride

3-phenylsulfanylpropylazanium chloride (PubChem CID 70560097) has the molecular formula C9H14ClNS and a molecular weight of 203.74 g/mol. Its IUPAC name is 3-phenylsulfanylpropylazanium chloride.

Molecular Properties

Compound Name3-phenylsulfanylpropylazanium chloride
PubChem CID70560097
Molecular FormulaC9H14ClNS
Molecular Weight203.74 g/mol
Exact Mass203.05
IUPAC Name3-phenylsulfanylpropylazanium chloride
SMILES[Cl-].[NH3+]CCCSc1ccccc1
InChIInChI=1S/C9H13NS.ClH/c10-7-4-8-11-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,10H2;1H
InChIKeyRAVLSRNUQXYLQG-UHFFFAOYSA-N
XLogP-1.59
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.74
LogP ≤ 5-1.59
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

4-phenylsulfanylbutylazanium chloride
CID 118514341
5-phenylsulfanylpentan-1-amine
CID 15227684
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
nickel;octylsulfanylbenzene
CID 157277722
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
N-(3-phenylsulfanylpropoxy)methanamine
CID 143014343
11-phenylsulfanylundecanoic acid
CID 4109674
lithium 2-phenylsulfanylethanethiolate
CID 102509871
4-[10-(4-azaniumylbutylsulfanyl)anthracen-9-yl]sulfanylbutylazanium
CID 7032260
2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906
3-(methoxymethoxy)propylsulfanylbenzene
CID 11344888
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
CID 91622723

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpropylazanium chloride?
The IUPAC name of 3-phenylsulfanylpropylazanium chloride (CID 70560097) is 3-phenylsulfanylpropylazanium chloride.
What is the SMILES notation for 3-phenylsulfanylpropylazanium chloride?
The canonical SMILES for 3-phenylsulfanylpropylazanium chloride is [Cl-].[NH3+]CCCSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpropylazanium chloride?
The InChIKey is RAVLSRNUQXYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.ClH/c10-7-4-8-11-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,10H2;1H.
What are the key properties of 3-phenylsulfanylpropylazanium chloride?
3-phenylsulfanylpropylazanium chloride has a molecular weight of 203.74 g/mol, XLogP of -1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropylazanium chloride is sourced from PubChem (CID 70560097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).