1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene

C9H8BrF3OS — CID 116616006

IUPAC1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
SMILESFC(F)(F)SCCOc1ccccc1Br
InChIInChI=1S/C9H8BrF3OS/c10-7-3-1-2-4-8(7)14-5-6-15-9(11,12)13/h1-4H,5-6H2
InChIKeyGKZDDSCHIMEDRR-UHFFFAOYSA-N
MW301.13 g/mol
LogP4.08
Rot. Bonds4

About 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene

1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene (PubChem CID 116616006) has the molecular formula C9H8BrF3OS and a molecular weight of 301.13 g/mol. Its IUPAC name is 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
PubChem CID116616006
Molecular FormulaC9H8BrF3OS
Molecular Weight301.13 g/mol
Exact Mass299.94
IUPAC Name1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
SMILESFC(F)(F)SCCOc1ccccc1Br
InChIInChI=1S/C9H8BrF3OS/c10-7-3-1-2-4-8(7)14-5-6-15-9(11,12)13/h1-4H,5-6H2
InChIKeyGKZDDSCHIMEDRR-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 107284054
(E)-3-[2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616499
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
1-bromo-2-(2,2,3,3,3-pentafluoropropoxy)benzene
CID 95757097
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
1-[2-chloro-6-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]butan-2-amine
CID 116617169
(2-bromophenoxy)methyl-trifluoro-λ4-sulfane
CID 175094487
1-bromo-2-[2-(4-methylphenyl)ethoxy]benzene
CID 82094276

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
The IUPAC name of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene (CID 116616006) is 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene.
What is the SMILES notation for 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
The canonical SMILES for 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene is FC(F)(F)SCCOc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
The InChIKey is GKZDDSCHIMEDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3OS/c10-7-3-1-2-4-8(7)14-5-6-15-9(11,12)13/h1-4H,5-6H2.
What are the key properties of 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene?
1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene has a molecular weight of 301.13 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene is sourced from PubChem (CID 116616006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).