2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium

C12H24NS+ — CID 168757912

IUPAC2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium
SMILESCSCCC[NH2+]CC1CC2CCC1C2
InChIInChI=1S/C12H23NS/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h10-13H,2-9H2,1H3/p+1
InChIKeyKXTAEPXMLAXUDD-UHFFFAOYSA-O
MW214.40 g/mol
LogP1.74
Rot. Bonds6

About 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium

2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium (PubChem CID 168757912) has the molecular formula C12H24NS+ and a molecular weight of 214.40 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium
PubChem CID168757912
Molecular FormulaC12H24NS+
Molecular Weight214.40 g/mol
Exact Mass214.16
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium
SMILESCSCCC[NH2+]CC1CC2CCC1C2
InChIInChI=1S/C12H23NS/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h10-13H,2-9H2,1H3/p+1
InChIKeyKXTAEPXMLAXUDD-UHFFFAOYSA-O
XLogP1.74
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium 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

N-n-butyl-2-aminomethylnorbornane
CID 12012257
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 104693929
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
CID 113544161
1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615304
N-methyl-1-[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 116617707
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 116617708
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 116617709
2-methyl-N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 116617711
2-methyl-N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 116617712
Ethanethiol, 2-[(bicyclo[2.2.1]hept-2-ylmethyl)amino]-
CID 45098625
{Bicyclo[2.2.1]heptan-2-ylmethyl}(ethyl)amine
CID 61364161
N-(2-bicyclo[2.2.1]heptanylmethyl)propan-1-amine
CID 61364162

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium (CID 168757912) is 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium is CSCCC[NH2+]CC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium?
The InChIKey is KXTAEPXMLAXUDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NS/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h10-13H,2-9H2,1H3/p+1.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium?
2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium has a molecular weight of 214.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl(3-methylsulfanylpropyl)azanium is sourced from PubChem (CID 168757912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).