5-iodo-2-methoxy-1-benzothiophene-7-thiol

C₉H₇IOS₂ — CID 131169474

About 5-iodo-2-methoxy-1-benzothiophene-7-thiol

5-iodo-2-methoxy-1-benzothiophene-7-thiol (PubChem CID 131169474) has the molecular formula C₉H₇IOS₂ and a molecular weight of 322.19 g/mol. Its IUPAC name is 5-iodo-2-methoxy-1-benzothiophene-7-thiol.

Molecular Properties

• Compound Name: 5-iodo-2-methoxy-1-benzothiophene-7-thiol
• PubChem CID: 131169474
• Molecular Formula: C₉H₇IOS₂
• Molecular Weight: 322.19 g/mol
• Exact Mass: 321.90
• IUPAC Name: 5-iodo-2-methoxy-1-benzothiophene-7-thiol
• SMILES: COc1cc2cc(I)cc(S)c2s1
• InChI: InChI=1S/C9H7IOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3
• InChIKey: RJFCUCGQFFXARJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 9.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.19
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methoxy-1-benzothiophene-7-thiol?

The IUPAC name of 5-iodo-2-methoxy-1-benzothiophene-7-thiol (CID 131169474) is 5-iodo-2-methoxy-1-benzothiophene-7-thiol.

What is the SMILES notation for 5-iodo-2-methoxy-1-benzothiophene-7-thiol?

The canonical SMILES for 5-iodo-2-methoxy-1-benzothiophene-7-thiol is COc1cc2cc(I)cc(S)c2s1.

What is the InChIKey of 5-iodo-2-methoxy-1-benzothiophene-7-thiol?

The InChIKey is RJFCUCGQFFXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3.

What are the key properties of 5-iodo-2-methoxy-1-benzothiophene-7-thiol?

5-iodo-2-methoxy-1-benzothiophene-7-thiol has a molecular weight of 322.19 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-2-methoxy-1-benzothiophene-7-thiol is sourced from PubChem (CID 131169474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131169474 — identifiers, structure, computed properties (public domain)

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