[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C18H36N2S — CID 59129893

IUPAC[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCCCCCCCSCCC1CN2CCC1C[C@H]2CN
InChIInChI=1S/C18H36N2S/c1-2-3-4-5-6-7-11-21-12-9-17-15-20-10-8-16(17)13-18(20)14-19/h16-18H,2-15,19H2,1H3/t16?,17?,18-/m0/s1
InChIKeyHSUIVMMKNYKKCN-ABHNRTSZSA-N
MW312.57 g/mol
LogP4.14
Rot. Bonds11

About [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 59129893) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID59129893
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC Name[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCCCCCCCSCCC1CN2CCC1C[C@H]2CN
InChIInChI=1S/C18H36N2S/c1-2-3-4-5-6-7-11-21-12-9-17-15-20-10-8-16(17)13-18(20)14-19/h16-18H,2-15,19H2,1H3/t16?,17?,18-/m0/s1
InChIKeyHSUIVMMKNYKKCN-ABHNRTSZSA-N
XLogP4.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine 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

[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 68536736
[(2S,4S,5R)-5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 68536737
[(2S,4S)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 69537497
4-Methyl-3-(4-methylpiperidin-2-yl)thiomorpholine
CID 123673293
1-[1-(2-Methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine
CID 142267165
2-[1-(5-Tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane
CID 155421023
2,3-Ditert-butylpiperidine;3,4-ditert-butylpiperidine;2,3-ditert-butylthiane
CID 160051220
argon;N-hexan-3-ylhexan-3-amine;2,3,5,6-tetraethyl-4-methylpiperidine;2,3,5,6-tetraethylthiomorpholine
CID 161120749
3-Propan-2-yl-5-[5-(6-propan-2-ylpiperidin-2-yl)hexan-2-yl]thiomorpholine
CID 166718417
3-(Ethylsulfanylmethyl)-2-[piperidin-1-yl(propylsulfanyl)methyl]piperidine
CID 173367570
3-Butan-2-ylpiperidine;1-propan-2-ylpiperidine;2-propan-2-ylpiperidine;4-propan-2-ylthiane
CID 179065433
[5-(1-Octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 23137629

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 59129893) is [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is CCCCCCCCSCCC1CN2CCC1C[C@H]2CN.
What is the InChIKey of [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is HSUIVMMKNYKKCN-ABHNRTSZSA-N. The full InChI is InChI=1S/C18H36N2S/c1-2-3-4-5-6-7-11-21-12-9-17-15-20-10-8-16(17)13-18(20)14-19/h16-18H,2-15,19H2,1H3/t16?,17?,18-/m0/s1.
What are the key properties of [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 312.57 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 59129893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).