4-(disulfanyl)-2-methyl-1H-benzimidazole

C8H8N2S2 — CID 126612674

IUPAC4-(disulfanyl)-2-methyl-1H-benzimidazole
SMILESCc1nc2c(SS)cccc2[nH]1
InChIInChI=1S/C8H8N2S2/c1-5-9-6-3-2-4-7(12-11)8(6)10-5/h2-4,11H,1H3,(H,9,10)
InChIKeySJBUHKZJKPOWRI-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.81
Rot. Bonds1

About 4-(disulfanyl)-2-methyl-1H-benzimidazole

4-(disulfanyl)-2-methyl-1H-benzimidazole (PubChem CID 126612674) has the molecular formula C8H8N2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 4-(disulfanyl)-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name4-(disulfanyl)-2-methyl-1H-benzimidazole
PubChem CID126612674
Molecular FormulaC8H8N2S2
Molecular Weight196.30 g/mol
Exact Mass196.01
IUPAC Name4-(disulfanyl)-2-methyl-1H-benzimidazole
SMILESCc1nc2c(SS)cccc2[nH]1
InChIInChI=1S/C8H8N2S2/c1-5-9-6-3-2-4-7(12-11)8(6)10-5/h2-4,11H,1H3,(H,9,10)
InChIKeySJBUHKZJKPOWRI-UHFFFAOYSA-N
XLogP2.81
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(disulfanyl)-2-methyl-1H-benzimidazole?
The IUPAC name of 4-(disulfanyl)-2-methyl-1H-benzimidazole (CID 126612674) is 4-(disulfanyl)-2-methyl-1H-benzimidazole.
What is the SMILES notation for 4-(disulfanyl)-2-methyl-1H-benzimidazole?
The canonical SMILES for 4-(disulfanyl)-2-methyl-1H-benzimidazole is Cc1nc2c(SS)cccc2[nH]1.
What is the InChIKey of 4-(disulfanyl)-2-methyl-1H-benzimidazole?
The InChIKey is SJBUHKZJKPOWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2/c1-5-9-6-3-2-4-7(12-11)8(6)10-5/h2-4,11H,1H3,(H,9,10).
What are the key properties of 4-(disulfanyl)-2-methyl-1H-benzimidazole?
4-(disulfanyl)-2-methyl-1H-benzimidazole has a molecular weight of 196.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanyl)-2-methyl-1H-benzimidazole is sourced from PubChem (CID 126612674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).