4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene

C8H6BrF3OS — CID 18711473

IUPAC4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene
SMILESCSc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(9)4-6(7)13-8(10,11)12/h2-4H,1H3
InChIKeyZUPJPCAGWVXHQV-UHFFFAOYSA-N
MW287.10 g/mol
LogP4.07
Rot. Bonds2

About 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene

4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene (PubChem CID 18711473) has the molecular formula C8H6BrF3OS and a molecular weight of 287.10 g/mol. Its IUPAC name is 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene
PubChem CID18711473
Molecular FormulaC8H6BrF3OS
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Name4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene
SMILESCSc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(9)4-6(7)13-8(10,11)12/h2-4H,1H3
InChIKeyZUPJPCAGWVXHQV-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-2-(Trifluoromethoxy)Benzene-1-Sulfonyl Chloride
CID 2736421
Difluoromethyl 2-methoxyphenyl sulphide
CID 102369524
4-Bromo-2-(trifluoromethoxy)thiophenol
CID 2736425
4-Bromo-2-(trifluoromethoxy)benzene-1-sulfonamide
CID 46738066
2-Methoxyphenyl trifluoromethyl sulfide
CID 10176652
4-Bromo-2-(trifluoromethoxy)benzenesulfonyl fluoride
CID 99939021
2-Bromo-4-trifluoromethoxythioanisole
CID 26986226
7-Bromo-1,2,3,4-tetrafluorophenoxathiine
CID 102111148
1-(Methylthio)-2-(trifluoromethoxy)benzene
CID 2781567
1-{[Bromo(difluoro)methyl]sulfanyl}-2-methoxybenzene
CID 13064346
4-Bromo-2-(difluoromethoxy)thioanisole
CID 18711474
4-Bromo-1-methanesulfonyl-2-(trifluoromethoxy)benzene
CID 53418035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene (CID 18711473) is 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene is CSc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene?
The InChIKey is ZUPJPCAGWVXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(9)4-6(7)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene?
4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene has a molecular weight of 287.10 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylsulfanyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 18711473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).