[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol

C₁₂H₁₂O — CID 130933297

About [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol

[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol (PubChem CID 130933297) has the molecular formula C₁₂H₁₂O and a molecular weight of 172.23 g/mol. Its IUPAC name is [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol.

Molecular Properties

• Compound Name: [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
• PubChem CID: 130933297
• Molecular Formula: C₁₂H₁₂O
• Molecular Weight: 172.23 g/mol
• Exact Mass: 172.09
• IUPAC Name: [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
• SMILES: OC[C@H]1C[C@@H]1C#Cc1ccccc1
• InChI: InChI=1S/C12H12O/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-13H,8-9H2/t11-,12+/m0/s1
• InChIKey: NYUKTQRLZRBTII-NWDGAFQWSA-N
• XLogP: 1.67
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.23
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?

The IUPAC name of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol (CID 130933297) is [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol.

What is the SMILES notation for [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?

The canonical SMILES for [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol is OC[C@H]1C[C@@H]1C#Cc1ccccc1.

What is the InChIKey of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?

The InChIKey is NYUKTQRLZRBTII-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H12O/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-13H,8-9H2/t11-,12+/m0/s1.

What are the key properties of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?

[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol has a molecular weight of 172.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol is sourced from PubChem (CID 130933297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130933297 — identifiers, structure, computed properties (public domain)

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