6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol

C₁₈H₁₆OS₂ — CID 24792638

About 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol

6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol (PubChem CID 24792638) has the molecular formula C₁₈H₁₆OS₂ and a molecular weight of 312.46 g/mol. Its IUPAC name is 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol.

Molecular Properties

• Compound Name: 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol
• PubChem CID: 24792638
• Molecular Formula: C₁₈H₁₆OS₂
• Molecular Weight: 312.46 g/mol
• Exact Mass: 312.06
• IUPAC Name: 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol
• SMILES: OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12
• InChI: InChI=1S/C18H16OS2/c19-11-6-2-1-3-8-16-15-7-4-5-9-17(15)21-18(16)14-10-12-20-13-14/h4-5,7,9-10,12-13,19H,1-2,6,11H2
• InChIKey: HBIMGMZGWDSELX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?

The IUPAC name of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol (CID 24792638) is 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol.

What is the SMILES notation for 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?

The canonical SMILES for 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol is OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12.

What is the InChIKey of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?

The InChIKey is HBIMGMZGWDSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS2/c19-11-6-2-1-3-8-16-15-7-4-5-9-17(15)21-18(16)14-10-12-20-13-14/h4-5,7,9-10,12-13,19H,1-2,6,11H2.

What are the key properties of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?

6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol has a molecular weight of 312.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol is sourced from PubChem (CID 24792638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24792638 — identifiers, structure, computed properties (public domain)

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