3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide

C₁₄H₁₈BrClO₃S — CID 66036433

About 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide

3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide (PubChem CID 66036433) has the molecular formula C₁₄H₁₈BrClO₃S and a molecular weight of 381.72 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
• PubChem CID: 66036433
• Molecular Formula: C₁₄H₁₈BrClO₃S
• Molecular Weight: 381.72 g/mol
• Exact Mass: 379.98
• IUPAC Name: 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
• SMILES: COc1ccc(CC(CCl)C2CCS(=O)(=O)C2)cc1Br
• InChI: InChI=1S/C14H18BrClO3S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3
• InChIKey: HEMKKADYXDVAEX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.72
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?

The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide (CID 66036433) is 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide.

What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?

The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide is COc1ccc(CC(CCl)C2CCS(=O)(=O)C2)cc1Br.

What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?

The InChIKey is HEMKKADYXDVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3.

What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?

3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide has a molecular weight of 381.72 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66036433 — identifiers, structure, computed properties (public domain)

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