3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride

C17H26ClNS — CID 117068074

IUPAC3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
SMILESCl.c1ccc(SCCCN2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C17H25NS.ClH/c1-2-5-17(6-3-1)19-12-4-11-18-13-15-7-8-16(14-18)10-9-15;/h1-3,5-6,15-16H,4,7-14H2;1H
InChIKeyBQARVGGJFBNCCN-UHFFFAOYSA-N
MW311.92 g/mol
LogP4.71
Rot. Bonds5

About 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride

3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride (PubChem CID 117068074) has the molecular formula C17H26ClNS and a molecular weight of 311.92 g/mol. Its IUPAC name is 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride.

Molecular Properties

Compound Name3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
PubChem CID117068074
Molecular FormulaC17H26ClNS
Molecular Weight311.92 g/mol
Exact Mass311.15
IUPAC Name3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride
SMILESCl.c1ccc(SCCCN2CC3CCC(CC3)C2)cc1
InChIInChI=1S/C17H25NS.ClH/c1-2-5-17(6-3-1)19-12-4-11-18-13-15-7-8-16(14-18)10-9-15;/h1-3,5-6,15-16H,4,7-14H2;1H
InChIKeyBQARVGGJFBNCCN-UHFFFAOYSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.92
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane
CID 97356324
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
(1R,5S)-3-(2-phenylsulfanylethyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 122561047
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
2-phenyl-2-[(3S)-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]acetamide
CID 59786782
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
CID 170584124
3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927251

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride?
The IUPAC name of 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride (CID 117068074) is 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride.
What is the SMILES notation for 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride?
The canonical SMILES for 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride is Cl.c1ccc(SCCCN2CC3CCC(CC3)C2)cc1.
What is the InChIKey of 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride?
The InChIKey is BQARVGGJFBNCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS.ClH/c1-2-5-17(6-3-1)19-12-4-11-18-13-15-7-8-16(14-18)10-9-15;/h1-3,5-6,15-16H,4,7-14H2;1H.
What are the key properties of 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride?
3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride has a molecular weight of 311.92 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylsulfanylpropyl)-3-azabicyclo[3.2.2]nonane;hydrochloride is sourced from PubChem (CID 117068074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).