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

C8H4BrF3S — CID 151869522

IUPAC2-(2-bromophenyl)-2,3,3-trifluorothiirane
SMILESFC1(F)SC1(F)c1ccccc1Br
InChIInChI=1S/C8H4BrF3S/c9-6-4-2-1-3-5(6)7(10)8(11,12)13-7/h1-4H
InChIKeySMJSXHYTTJZFJT-UHFFFAOYSA-N
MW269.08 g/mol
LogP3.91
Rot. Bonds1

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 Name2-(2-bromophenyl)-2,3,3-trifluorothiirane
PubChem CID151869522
Molecular FormulaC8H4BrF3S
Molecular Weight269.08 g/mol
Exact Mass267.92
IUPAC Name2-(2-bromophenyl)-2,3,3-trifluorothiirane
SMILESFC1(F)SC1(F)c1ccccc1Br
InChIInChI=1S/C8H4BrF3S/c9-6-4-2-1-3-5(6)7(10)8(11,12)13-7/h1-4H
InChIKeySMJSXHYTTJZFJT-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).