3,4-bis(sulfanyl)benzene-1,2-dicarboxamide

C₈H₈N₂O₂S₂ — CID 141147444

About 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide

3,4-bis(sulfanyl)benzene-1,2-dicarboxamide (PubChem CID 141147444) has the molecular formula C₈H₈N₂O₂S₂ and a molecular weight of 228.30 g/mol. Its IUPAC name is 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide
• PubChem CID: 141147444
• Molecular Formula: C₈H₈N₂O₂S₂
• Molecular Weight: 228.30 g/mol
• Exact Mass: 228.00
• IUPAC Name: 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide
• SMILES: NC(=O)c1ccc(S)c(S)c1C(N)=O
• InChI: InChI=1S/C8H8N2O2S2/c9-7(11)3-1-2-4(13)6(14)5(3)8(10)12/h1-2,13-14H,(H2,9,11)(H2,10,12)
• InChIKey: YPAHRRQUIJJCSS-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 86.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.30
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?

The IUPAC name of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide (CID 141147444) is 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide.

What is the SMILES notation for 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?

The canonical SMILES for 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide is NC(=O)c1ccc(S)c(S)c1C(N)=O.

What is the InChIKey of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?

The InChIKey is YPAHRRQUIJJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c9-7(11)3-1-2-4(13)6(14)5(3)8(10)12/h1-2,13-14H,(H2,9,11)(H2,10,12).

What are the key properties of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?

3,4-bis(sulfanyl)benzene-1,2-dicarboxamide has a molecular weight of 228.30 g/mol, XLogP of 0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 141147444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141147444 — identifiers, structure, computed properties (public domain)

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