Dithiepino[4,3-b]pyrrole

C₇H₅NS₂ — CID 88752555

About Dithiepino[4,3-b]pyrrole

Dithiepino[4,3-b]pyrrole (PubChem CID 88752555) has the molecular formula C₇H₅NS₂ and a molecular weight of 167.26 g/mol. Its IUPAC name is dithiepino[4,3-b]pyrrole.

Molecular Properties

• Compound Name: Dithiepino[4,3-b]pyrrole
• PubChem CID: 88752555
• Molecular Formula: C₇H₅NS₂
• Molecular Weight: 167.26 g/mol
• Exact Mass: 166.99
• IUPAC Name: dithiepino[4,3-b]pyrrole
• SMILES: C1=CSSC2=CC=NC2=C1
• InChI: InChI=1S/C7H5NS2/c1-2-6-7(3-4-8-6)10-9-5-1/h1-5H
• InChIKey: QSGCJJSWIIEQCQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 12.36 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.26
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dithiepino[4,3-b]pyrrole?

The IUPAC name of Dithiepino[4,3-b]pyrrole (CID 88752555) is dithiepino[4,3-b]pyrrole.

What is the SMILES notation for Dithiepino[4,3-b]pyrrole?

The canonical SMILES for Dithiepino[4,3-b]pyrrole is C1=CSSC2=CC=NC2=C1.

What is the InChIKey of Dithiepino[4,3-b]pyrrole?

The InChIKey is QSGCJJSWIIEQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2/c1-2-6-7(3-4-8-6)10-9-5-1/h1-5H.

What are the key properties of Dithiepino[4,3-b]pyrrole?

Dithiepino[4,3-b]pyrrole has a molecular weight of 167.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Dithiepino[4,3-b]pyrrole is sourced from PubChem (CID 88752555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88752555 — identifiers, structure, computed properties (public domain)

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