2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde

C8H4BrF3OS — CID 169095213

IUPAC2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cc(SC(F)(F)F)ccc1Br
InChIInChI=1S/C8H4BrF3OS/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
InChIKeyLPIXMKVHCIROCL-UHFFFAOYSA-N
MW285.08 g/mol
LogP3.87
Rot. Bonds2

About 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde

2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde (PubChem CID 169095213) has the molecular formula C8H4BrF3OS and a molecular weight of 285.08 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde
PubChem CID169095213
Molecular FormulaC8H4BrF3OS
Molecular Weight285.08 g/mol
Exact Mass283.91
IUPAC Name2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde
SMILESO=Cc1cc(SC(F)(F)F)ccc1Br
InChIInChI=1S/C8H4BrF3OS/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H
InChIKeyLPIXMKVHCIROCL-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-(methylsulfanyl)benzaldehyde
CID 131445684
2-(4-Bromophenyl)sulfanylbenzaldehyde
CID 15132122
3-(Trifluoromethylthio)benzaldehyde
CID 2777843
3-((Difluoromethyl)thio)benzaldehyde
CID 66355767
2-Fluoro-5-(trifluoromethylthio)benzaldehyde
CID 90141225
2-(4-Bromophenyl)sulfanyl-6-fluorobenzaldehyde
CID 108311128
2-Bromo-3-fluoro-6-methylsulfanylbenzaldehyde
CID 118165075
6-Bromo-2,4-difluoro-3-(trimethyl-lambda4-sulfanyl)benzaldehyde
CID 156855521
2-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
CID 164571022
2-Bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde
CID 167167531
2-Bromo-1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]ethanone
CID 178605996
4-(4-Bromophenyl)sulfanyl-3,5-difluorobenzaldehyde
CID 63801691

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde?
The IUPAC name of 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde (CID 169095213) is 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde?
The canonical SMILES for 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde is O=Cc1cc(SC(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde?
The InChIKey is LPIXMKVHCIROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3OS/c9-7-2-1-6(3-5(7)4-13)14-8(10,11)12/h1-4H.
What are the key properties of 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde?
2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde has a molecular weight of 285.08 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethylsulfanyl)benzaldehyde is sourced from PubChem (CID 169095213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).