5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde

C₉H₈O₂S — CID 129411415

About 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde

5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde (PubChem CID 129411415) has the molecular formula C₉H₈O₂S and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde
• PubChem CID: 129411415
• Molecular Formula: C₉H₈O₂S
• Molecular Weight: 180.23 g/mol
• Exact Mass: 180.02
• IUPAC Name: 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde
• SMILES: C[C@@H](O)C#Cc1ccc(C=O)s1
• InChI: InChI=1S/C9H8O2S/c1-7(11)2-3-8-4-5-9(6-10)12-8/h4-7,11H,1H3/t7-/m1/s1
• InChIKey: MJPRMQOGLIGGFL-SSDOTTSWSA-N
• XLogP: 1.29
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.23
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde (CID 129411415) is 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde is C[C@@H](O)C#Cc1ccc(C=O)s1.

What is the InChIKey of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?

The InChIKey is MJPRMQOGLIGGFL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7(11)2-3-8-4-5-9(6-10)12-8/h4-7,11H,1H3/t7-/m1/s1.

What are the key properties of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?

5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde has a molecular weight of 180.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 129411415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129411415 — identifiers, structure, computed properties (public domain)

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