3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride

C15H28ClNS — CID 68526195

IUPAC3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride
SMILESCSCC1(C2CCCCC2)CC2CCC(C1)[NH2+]2.[Cl-]
InChIInChI=1S/C15H27NS.ClH/c1-17-11-15(12-5-3-2-4-6-12)9-13-7-8-14(10-15)16-13;/h12-14,16H,2-11H2,1H3;1H
InChIKeyHYEMXZZOPVEPJO-UHFFFAOYSA-N
MW289.92 g/mol
LogP-0.19
Rot. Bonds3

About 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride

3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride (PubChem CID 68526195) has the molecular formula C15H28ClNS and a molecular weight of 289.92 g/mol. Its IUPAC name is 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride.

Molecular Properties

Compound Name3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride
PubChem CID68526195
Molecular FormulaC15H28ClNS
Molecular Weight289.92 g/mol
Exact Mass289.16
IUPAC Name3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride
SMILESCSCC1(C2CCCCC2)CC2CCC(C1)[NH2+]2.[Cl-]
InChIInChI=1S/C15H27NS.ClH/c1-17-11-15(12-5-3-2-4-6-12)9-13-7-8-14(10-15)16-13;/h12-14,16H,2-11H2,1H3;1H
InChIKeyHYEMXZZOPVEPJO-UHFFFAOYSA-N
XLogP-0.19
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.92
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride?
The IUPAC name of 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride (CID 68526195) is 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride.
What is the SMILES notation for 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride?
The canonical SMILES for 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride is CSCC1(C2CCCCC2)CC2CCC(C1)[NH2+]2.[Cl-].
What is the InChIKey of 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride?
The InChIKey is HYEMXZZOPVEPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS.ClH/c1-17-11-15(12-5-3-2-4-6-12)9-13-7-8-14(10-15)16-13;/h12-14,16H,2-11H2,1H3;1H.
What are the key properties of 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride?
3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride has a molecular weight of 289.92 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-(methylsulfanylmethyl)-8-azoniabicyclo[3.2.1]octane chloride is sourced from PubChem (CID 68526195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).