2-benzylisoquinolin-2-ium-8-thiol

C16H14NS+ — CID 139739856

IUPAC2-benzylisoquinolin-2-ium-8-thiol
SMILESSc1cccc2cc[n+](Cc3ccccc3)cc12
InChIInChI=1S/C16H13NS/c18-16-8-4-7-14-9-10-17(12-15(14)16)11-13-5-2-1-3-6-13/h1-10,12H,11H2/p+1
InChIKeyUSGCEHKQEAIHTD-UHFFFAOYSA-O
MW252.36 g/mol
LogP3.46
Rot. Bonds2

About 2-benzylisoquinolin-2-ium-8-thiol

2-benzylisoquinolin-2-ium-8-thiol (PubChem CID 139739856) has the molecular formula C16H14NS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-benzylisoquinolin-2-ium-8-thiol.

Molecular Properties

Compound Name2-benzylisoquinolin-2-ium-8-thiol
PubChem CID139739856
Molecular FormulaC16H14NS+
Molecular Weight252.36 g/mol
Exact Mass252.08
IUPAC Name2-benzylisoquinolin-2-ium-8-thiol
SMILESSc1cccc2cc[n+](Cc3ccccc3)cc12
InChIInChI=1S/C16H13NS/c18-16-8-4-7-14-9-10-17(12-15(14)16)11-13-5-2-1-3-6-13/h1-10,12H,11H2/p+1
InChIKeyUSGCEHKQEAIHTD-UHFFFAOYSA-O
XLogP3.46
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-benzylisoquinolin-2-ium-8-thiol 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-benzylisoquinolin-2-ium-8-thiol?
The IUPAC name of 2-benzylisoquinolin-2-ium-8-thiol (CID 139739856) is 2-benzylisoquinolin-2-ium-8-thiol.
What is the SMILES notation for 2-benzylisoquinolin-2-ium-8-thiol?
The canonical SMILES for 2-benzylisoquinolin-2-ium-8-thiol is Sc1cccc2cc[n+](Cc3ccccc3)cc12.
What is the InChIKey of 2-benzylisoquinolin-2-ium-8-thiol?
The InChIKey is USGCEHKQEAIHTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NS/c18-16-8-4-7-14-9-10-17(12-15(14)16)11-13-5-2-1-3-6-13/h1-10,12H,11H2/p+1.
What are the key properties of 2-benzylisoquinolin-2-ium-8-thiol?
2-benzylisoquinolin-2-ium-8-thiol has a molecular weight of 252.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylisoquinolin-2-ium-8-thiol is sourced from PubChem (CID 139739856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).