2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene

C12H16BrFO2S — CID 90418680

IUPAC2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene
SMILESCCOC(CSc1ccc(F)c(Br)c1)OCC
InChIInChI=1S/C12H16BrFO2S/c1-3-15-12(16-4-2)8-17-9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyXXXMURLCTMDGRI-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.08
Rot. Bonds7

About 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene

2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene (PubChem CID 90418680) has the molecular formula C12H16BrFO2S and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene
PubChem CID90418680
Molecular FormulaC12H16BrFO2S
Molecular Weight323.23 g/mol
Exact Mass322.00
IUPAC Name2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene
SMILESCCOC(CSc1ccc(F)c(Br)c1)OCC
InChIInChI=1S/C12H16BrFO2S/c1-3-15-12(16-4-2)8-17-9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8H2,1-2H3
InChIKeyXXXMURLCTMDGRI-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene?
The IUPAC name of 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene (CID 90418680) is 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene is CCOC(CSc1ccc(F)c(Br)c1)OCC.
What is the InChIKey of 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene?
The InChIKey is XXXMURLCTMDGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2S/c1-3-15-12(16-4-2)8-17-9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene?
2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene has a molecular weight of 323.23 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-diethoxyethylsulfanyl)-1-fluorobenzene is sourced from PubChem (CID 90418680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).