1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol

C₁₁H₁₄BrNO₂S — CID 137426856

About 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol

1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol (PubChem CID 137426856) has the molecular formula C₁₁H₁₄BrNO₂S and a molecular weight of 304.21 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol
• PubChem CID: 137426856
• Molecular Formula: C₁₁H₁₄BrNO₂S
• Molecular Weight: 304.21 g/mol
• Exact Mass: 302.99
• IUPAC Name: 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol
• SMILES: COc1ccc(Br)cc1SN1CCC(O)C1
• InChI: InChI=1S/C11H14BrNO2S/c1-15-10-3-2-8(12)6-11(10)16-13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7H2,1H3
• InChIKey: ZMQINLOQZDMBCP-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.21
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?

The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol (CID 137426856) is 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol.

What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?

The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol is COc1ccc(Br)cc1SN1CCC(O)C1.

What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?

The InChIKey is ZMQINLOQZDMBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-15-10-3-2-8(12)6-11(10)16-13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7H2,1H3.

What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?

1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol has a molecular weight of 304.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol is sourced from PubChem (CID 137426856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137426856 — identifiers, structure, computed properties (public domain)

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