2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol

C10H19NS — CID 45098625

IUPAC2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol
SMILESSCCNCC1CC2CCC1C2
InChIInChI=1S/C10H19NS/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h8-12H,1-7H2
InChIKeyPLKDXSMVPJOXTJ-UHFFFAOYSA-N
MW185.34 g/mol
LogP1.94
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol

2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol (PubChem CID 45098625) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol
PubChem CID45098625
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol
SMILESSCCNCC1CC2CCC1C2
InChIInChI=1S/C10H19NS/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h8-12H,1-7H2
InChIKeyPLKDXSMVPJOXTJ-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol 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 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol (CID 45098625) is 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol is SCCNCC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol?
The InChIKey is PLKDXSMVPJOXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h8-12H,1-7H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol?
2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol has a molecular weight of 185.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethylamino)ethanethiol is sourced from PubChem (CID 45098625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).