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

C8H6BrF3OS — CID 26986226

IUPAC2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene
SMILESCSc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(4-6(7)9)13-8(10,11)12/h2-4H,1H3
InChIKeyQCIMZFYEUFLMBB-UHFFFAOYSA-N
MW287.10 g/mol
LogP4.07
Rot. Bonds2

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

2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene (PubChem CID 26986226) has the molecular formula C8H6BrF3OS and a molecular weight of 287.10 g/mol. Its IUPAC name is 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene
PubChem CID26986226
Molecular FormulaC8H6BrF3OS
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Name2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene
SMILESCSc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(4-6(7)9)13-8(10,11)12/h2-4H,1H3
InChIKeyQCIMZFYEUFLMBB-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

1-[(Difluoromethyl)sulfanyl]-4-methoxybenzene
CID 12865381
4-Bromophenyl[difluoro(methylthio)methyl] ether
CID 11032879
1-Methoxy-4-trifluoromethylsulfanyl-benzene
CID 12804444
4-Trifluoromethoxythioanisole
CID 2777343
2-Bromo-4-(trifluoromethoxy)benzene-1-sulfonyl chloride
CID 50998018
3-Bromo-4-((trifluoromethyl)thio)phenol
CID 132145473
1-[Bromo(difluoro)methyl]sulfanyl-4-methoxybenzene
CID 12865379
1-Bromo-4-methoxy-2-(methylsulfanyl)benzene
CID 10922418
(4-(Difluoromethoxy)phenyl)(methyl)sulfane
CID 18435781
4-Bromo-2-(trifluoromethoxy)thioanisole
CID 18711473
4-Bromo-2-(difluoromethoxy)thioanisole
CID 18711474
1-Bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
CID 18725415

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene (CID 26986226) is 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene is CSc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene?
The InChIKey is QCIMZFYEUFLMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(4-6(7)9)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene?
2-bromo-1-methylsulfanyl-4-(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 2-bromo-1-methylsulfanyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 26986226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).