[(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

C₁₀H₁₂INO — CID 130977729

About [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

[(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol (PubChem CID 130977729) has the molecular formula C₁₀H₁₂INO and a molecular weight of 289.12 g/mol. Its IUPAC name is [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
• PubChem CID: 130977729
• Molecular Formula: C₁₀H₁₂INO
• Molecular Weight: 289.12 g/mol
• Exact Mass: 289.00
• IUPAC Name: [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
• SMILES: OC[C@@H]1Cc2c(I)cccc2CN1
• InChI: InChI=1S/C10H12INO/c11-10-3-1-2-7-5-12-8(6-13)4-9(7)10/h1-3,8,12-13H,4-6H2/t8-/m0/s1
• InChIKey: SXMXYKGLTVJBOV-QMMMGPOBSA-N
• XLogP: 1.30
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.12
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?

The IUPAC name of [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol (CID 130977729) is [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol.

What is the SMILES notation for [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?

The canonical SMILES for [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol is OC[C@@H]1Cc2c(I)cccc2CN1.

What is the InChIKey of [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?

The InChIKey is SXMXYKGLTVJBOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12INO/c11-10-3-1-2-7-5-12-8(6-13)4-9(7)10/h1-3,8,12-13H,4-6H2/t8-/m0/s1.

What are the key properties of [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?

[(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol has a molecular weight of 289.12 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-iodo-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol is sourced from PubChem (CID 130977729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130977729 — identifiers, structure, computed properties (public domain)

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