3-(1H-imidazol-5-yl)benzenethiol

C9H8N2S — CID 24971327

IUPAC3-(1H-imidazol-5-yl)benzenethiol
SMILESSc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
InChIKeyGZDISEVTMUIDGB-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.37
Rot. Bonds1

About 3-(1H-imidazol-5-yl)benzenethiol

3-(1H-imidazol-5-yl)benzenethiol (PubChem CID 24971327) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)benzenethiol.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)benzenethiol
PubChem CID24971327
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name3-(1H-imidazol-5-yl)benzenethiol
SMILESSc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
InChIKeyGZDISEVTMUIDGB-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)benzenethiol?
The IUPAC name of 3-(1H-imidazol-5-yl)benzenethiol (CID 24971327) is 3-(1H-imidazol-5-yl)benzenethiol.
What is the SMILES notation for 3-(1H-imidazol-5-yl)benzenethiol?
The canonical SMILES for 3-(1H-imidazol-5-yl)benzenethiol is Sc1cccc(-c2cnc[nH]2)c1.
What is the InChIKey of 3-(1H-imidazol-5-yl)benzenethiol?
The InChIKey is GZDISEVTMUIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11).
What are the key properties of 3-(1H-imidazol-5-yl)benzenethiol?
3-(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 3-(1H-imidazol-5-yl)benzenethiol is sourced from PubChem (CID 24971327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).