2-methylsulfanylcyclohepta[d]imidazole

C9H8N2S — CID 15123038

IUPAC2-methylsulfanylcyclohepta[d]imidazole
SMILESCSc1nc2cccccc-2n1
InChIInChI=1S/C9H8N2S/c1-12-9-10-7-5-3-2-4-6-8(7)11-9/h2-6H,1H3
InChIKeyACHKEORJBJGXBW-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.30
Rot. Bonds1

About 2-methylsulfanylcyclohepta[d]imidazole

2-methylsulfanylcyclohepta[d]imidazole (PubChem CID 15123038) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methylsulfanylcyclohepta[d]imidazole.

Molecular Properties

Compound Name2-methylsulfanylcyclohepta[d]imidazole
PubChem CID15123038
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name2-methylsulfanylcyclohepta[d]imidazole
SMILESCSc1nc2cccccc-2n1
InChIInChI=1S/C9H8N2S/c1-12-9-10-7-5-3-2-4-6-8(7)11-9/h2-6H,1H3
InChIKeyACHKEORJBJGXBW-UHFFFAOYSA-N
XLogP2.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanylcyclohepta[d]imidazole 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-methylsulfanylcyclohepta[d]imidazole?
The IUPAC name of 2-methylsulfanylcyclohepta[d]imidazole (CID 15123038) is 2-methylsulfanylcyclohepta[d]imidazole.
What is the SMILES notation for 2-methylsulfanylcyclohepta[d]imidazole?
The canonical SMILES for 2-methylsulfanylcyclohepta[d]imidazole is CSc1nc2cccccc-2n1.
What is the InChIKey of 2-methylsulfanylcyclohepta[d]imidazole?
The InChIKey is ACHKEORJBJGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-12-9-10-7-5-3-2-4-6-8(7)11-9/h2-6H,1H3.
What are the key properties of 2-methylsulfanylcyclohepta[d]imidazole?
2-methylsulfanylcyclohepta[d]imidazole has a molecular weight of 176.24 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcyclohepta[d]imidazole is sourced from PubChem (CID 15123038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).