1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene

C9H7BrClF3OS — CID 164578570

IUPAC1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCSc1c(OCC(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C9H7BrClF3OS/c1-16-8-6(15-4-9(12,13)14)3-2-5(10)7(8)11/h2-3H,4H2,1H3
InChIKeyJXATZZZWZOPRFM-UHFFFAOYSA-N
MW335.57 g/mol
LogP4.77
Rot. Bonds3

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

1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 164578570) has the molecular formula C9H7BrClF3OS and a molecular weight of 335.57 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID164578570
Molecular FormulaC9H7BrClF3OS
Molecular Weight335.57 g/mol
Exact Mass333.90
IUPAC Name1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene
SMILESCSc1c(OCC(F)(F)F)ccc(Br)c1Cl
InChIInChI=1S/C9H7BrClF3OS/c1-16-8-6(15-4-9(12,13)14)3-2-5(10)7(8)11/h2-3H,4H2,1H3
InChIKeyJXATZZZWZOPRFM-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 54.77
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-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene (CID 164578570) is 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene is CSc1c(OCC(F)(F)F)ccc(Br)c1Cl.
What is the InChIKey of 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is JXATZZZWZOPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3OS/c1-16-8-6(15-4-9(12,13)14)3-2-5(10)7(8)11/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene?
1-bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 335.57 g/mol, XLogP of 4.77, 3 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-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 164578570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).