1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene

C9H4BrF3S — CID 125480481

IUPAC1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene
SMILESFC(F)(F)SC#Cc1ccccc1Br
InChIInChI=1S/C9H4BrF3S/c10-8-4-2-1-3-7(8)5-6-14-9(11,12)13/h1-4H
InChIKeyPBJCEOAOVSHOES-UHFFFAOYSA-N
MW281.10 g/mol
LogP4.01
Rot. Bonds

About 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene

1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene (PubChem CID 125480481) has the molecular formula C9H4BrF3S and a molecular weight of 281.10 g/mol. Its IUPAC name is 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene
PubChem CID125480481
Molecular FormulaC9H4BrF3S
Molecular Weight281.10 g/mol
Exact Mass279.92
IUPAC Name1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene
SMILESFC(F)(F)SC#Cc1ccccc1Br
InChIInChI=1S/C9H4BrF3S/c10-8-4-2-1-3-7(8)5-6-14-9(11,12)13/h1-4H
InChIKeyPBJCEOAOVSHOES-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene?
The IUPAC name of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene (CID 125480481) is 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene is FC(F)(F)SC#Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene?
The InChIKey is PBJCEOAOVSHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3S/c10-8-4-2-1-3-7(8)5-6-14-9(11,12)13/h1-4H.
What are the key properties of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene?
1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene has a molecular weight of 281.10 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene is sourced from PubChem (CID 125480481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).