3-(4H-imidazol-4-yl)benzenethiol

C9H8N2S — CID 25194941

IUPAC3-(4H-imidazol-4-yl)benzenethiol
SMILESSc1cccc(C2C=NC=N2)c1
InChIInChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,9,12H
InChIKeyGGVYLSRKJAVBST-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.13
Rot. Bonds1

About 3-(4H-imidazol-4-yl)benzenethiol

3-(4H-imidazol-4-yl)benzenethiol (PubChem CID 25194941) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(4H-imidazol-4-yl)benzenethiol.

Molecular Properties

Compound Name3-(4H-imidazol-4-yl)benzenethiol
PubChem CID25194941
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name3-(4H-imidazol-4-yl)benzenethiol
SMILESSc1cccc(C2C=NC=N2)c1
InChIInChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,9,12H
InChIKeyGGVYLSRKJAVBST-UHFFFAOYSA-N
XLogP2.13
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4H-imidazol-4-yl)benzenethiol?
The IUPAC name of 3-(4H-imidazol-4-yl)benzenethiol (CID 25194941) is 3-(4H-imidazol-4-yl)benzenethiol.
What is the SMILES notation for 3-(4H-imidazol-4-yl)benzenethiol?
The canonical SMILES for 3-(4H-imidazol-4-yl)benzenethiol is Sc1cccc(C2C=NC=N2)c1.
What is the InChIKey of 3-(4H-imidazol-4-yl)benzenethiol?
The InChIKey is GGVYLSRKJAVBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,9,12H.
What are the key properties of 3-(4H-imidazol-4-yl)benzenethiol?
3-(4H-imidazol-4-yl)benzenethiol has a molecular weight of 176.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-imidazol-4-yl)benzenethiol is sourced from PubChem (CID 25194941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).