4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene

C9H8BrF3S — CID 90239492

IUPAC4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(Br)cc1SCC(F)(F)F
InChIInChI=1S/C9H8BrF3S/c1-6-2-3-7(10)4-8(6)14-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeyYIIIFMCTROVUTL-UHFFFAOYSA-N
MW285.13 g/mol
LogP4.41
Rot. Bonds2

About 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene

4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 90239492) has the molecular formula C9H8BrF3S and a molecular weight of 285.13 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID90239492
Molecular FormulaC9H8BrF3S
Molecular Weight285.13 g/mol
Exact Mass283.95
IUPAC Name4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(Br)cc1SCC(F)(F)F
InChIInChI=1S/C9H8BrF3S/c1-6-2-3-7(10)4-8(6)14-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeyYIIIFMCTROVUTL-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene (CID 90239492) is 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1ccc(Br)cc1SCC(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is YIIIFMCTROVUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3S/c1-6-2-3-7(10)4-8(6)14-5-9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 285.13 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 90239492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).