2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol

C₁₀H₁₀O₂S₂ — CID 131145325

About 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol

2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol (PubChem CID 131145325) has the molecular formula C₁₀H₁₀O₂S₂ and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol.

Molecular Properties

• Compound Name: 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol
• PubChem CID: 131145325
• Molecular Formula: C₁₀H₁₀O₂S₂
• Molecular Weight: 226.32 g/mol
• Exact Mass: 226.01
• IUPAC Name: 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol
• SMILES: CCOc1cc2c(O)ccc(S)c2s1
• InChI: InChI=1S/C10H10O2S2/c1-2-12-9-5-6-7(11)3-4-8(13)10(6)14-9/h3-5,11,13H,2H2,1H3
• InChIKey: KWOZGOAPPCRZFA-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 29.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	226.32
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol?

The IUPAC name of 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol (CID 131145325) is 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol.

What is the SMILES notation for 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol?

The canonical SMILES for 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol is CCOc1cc2c(O)ccc(S)c2s1.

What is the InChIKey of 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol?

The InChIKey is KWOZGOAPPCRZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c1-2-12-9-5-6-7(11)3-4-8(13)10(6)14-9/h3-5,11,13H,2H2,1H3.

What are the key properties of 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol?

2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol has a molecular weight of 226.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol is sourced from PubChem (CID 131145325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131145325 — identifiers, structure, computed properties (public domain)

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