2-(2-bromophenyl)-2,3,3-trifluorothiirane

C₈H₄BrF₃S — CID 151869522

About 2-(2-bromophenyl)-2,3,3-trifluorothiirane

2-(2-bromophenyl)-2,3,3-trifluorothiirane (PubChem CID 151869522) has the molecular formula C₈H₄BrF₃S and a molecular weight of 269.08 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2,3,3-trifluorothiirane.

Molecular Properties

• Compound Name: 2-(2-bromophenyl)-2,3,3-trifluorothiirane
• PubChem CID: 151869522
• Molecular Formula: C₈H₄BrF₃S
• Molecular Weight: 269.08 g/mol
• Exact Mass: 267.92
• IUPAC Name: 2-(2-bromophenyl)-2,3,3-trifluorothiirane
• SMILES: FC1(F)SC1(F)c1ccccc1Br
• InChI: InChI=1S/C8H4BrF3S/c9-6-4-2-1-3-5(6)7(10)8(11,12)13-7/h1-4H
• InChIKey: SMJSXHYTTJZFJT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.08
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2,3,3-trifluorothiirane?

The IUPAC name of 2-(2-bromophenyl)-2,3,3-trifluorothiirane (CID 151869522) is 2-(2-bromophenyl)-2,3,3-trifluorothiirane.

What is the SMILES notation for 2-(2-bromophenyl)-2,3,3-trifluorothiirane?

The canonical SMILES for 2-(2-bromophenyl)-2,3,3-trifluorothiirane is FC1(F)SC1(F)c1ccccc1Br.

What is the InChIKey of 2-(2-bromophenyl)-2,3,3-trifluorothiirane?

The InChIKey is SMJSXHYTTJZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3S/c9-6-4-2-1-3-5(6)7(10)8(11,12)13-7/h1-4H.

What are the key properties of 2-(2-bromophenyl)-2,3,3-trifluorothiirane?

2-(2-bromophenyl)-2,3,3-trifluorothiirane has a molecular weight of 269.08 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenyl)-2,3,3-trifluorothiirane is sourced from PubChem (CID 151869522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151869522 — identifiers, structure, computed properties (public domain)

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