2-(1H-imidazol-5-yl)benzenethiol

C9H8N2S — CID 24971329

IUPAC2-(1H-imidazol-5-yl)benzenethiol
SMILESSc1ccccc1-c1cnc[nH]1
InChIInChI=1S/C9H8N2S/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11)
InChIKeyDCVGMNGKJZRWTN-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.37
Rot. Bonds1

About 2-(1H-imidazol-5-yl)benzenethiol

2-(1H-imidazol-5-yl)benzenethiol (PubChem CID 24971329) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)benzenethiol.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)benzenethiol
PubChem CID24971329
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name2-(1H-imidazol-5-yl)benzenethiol
SMILESSc1ccccc1-c1cnc[nH]1
InChIInChI=1S/C9H8N2S/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11)
InChIKeyDCVGMNGKJZRWTN-UHFFFAOYSA-N
XLogP2.37
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1H-imidazol-5-yl)benzenethiol 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-(1H-imidazol-5-yl)benzenethiol?
The IUPAC name of 2-(1H-imidazol-5-yl)benzenethiol (CID 24971329) is 2-(1H-imidazol-5-yl)benzenethiol.
What is the SMILES notation for 2-(1H-imidazol-5-yl)benzenethiol?
The canonical SMILES for 2-(1H-imidazol-5-yl)benzenethiol is Sc1ccccc1-c1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)benzenethiol?
The InChIKey is DCVGMNGKJZRWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11).
What are the key properties of 2-(1H-imidazol-5-yl)benzenethiol?
2-(1H-imidazol-5-yl)benzenethiol has a molecular weight of 176.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)benzenethiol is sourced from PubChem (CID 24971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).