1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene

C8H5BrClF3OS — CID 164578580

IUPAC1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene
SMILESCSc1c(OC(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C8H5BrClF3OS/c1-15-7-5(14-8(11,12)13)3-2-4(9)6(7)10/h2-3H,1H3
InChIKeyXIFPIBSRWFEYQF-UHFFFAOYSA-N
MW321.55 g/mol
LogP4.72
Rot. Bonds2

About 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene

1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene (PubChem CID 164578580) has the molecular formula C8H5BrClF3OS and a molecular weight of 321.55 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene
PubChem CID164578580
Molecular FormulaC8H5BrClF3OS
Molecular Weight321.55 g/mol
Exact Mass319.89
IUPAC Name1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene
SMILESCSc1c(OC(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C8H5BrClF3OS/c1-15-7-5(14-8(11,12)13)3-2-4(9)6(7)10/h2-3H,1H3
InChIKeyXIFPIBSRWFEYQF-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene (CID 164578580) is 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene is CSc1c(OC(F)(F)F)ccc(Br)c1Cl.
What is the InChIKey of 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene?
The InChIKey is XIFPIBSRWFEYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3OS/c1-15-7-5(14-8(11,12)13)3-2-4(9)6(7)10/h2-3H,1H3.
What are the key properties of 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene?
1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene has a molecular weight of 321.55 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-methylsulfanyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 164578580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).