5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene

C7H5BrFNO2S — CID 131090982

IUPAC5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene
SMILESCSc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H5BrFNO2S/c1-13-6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3
InChIKeyQIAGAFRHALTVLO-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.22
Rot. Bonds2

About 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene

5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene (PubChem CID 131090982) has the molecular formula C7H5BrFNO2S and a molecular weight of 266.09 g/mol. Its IUPAC name is 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene
PubChem CID131090982
Molecular FormulaC7H5BrFNO2S
Molecular Weight266.09 g/mol
Exact Mass264.92
IUPAC Name5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene
SMILESCSc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H5BrFNO2S/c1-13-6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3
InChIKeyQIAGAFRHALTVLO-UHFFFAOYSA-N
XLogP3.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene?
The IUPAC name of 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene (CID 131090982) is 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene?
The canonical SMILES for 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene is CSc1cc(Br)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene?
The InChIKey is QIAGAFRHALTVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2S/c1-13-6-3-4(8)2-5(9)7(6)10(11)12/h2-3H,1H3.
What are the key properties of 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene?
5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene has a molecular weight of 266.09 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 131090982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).