1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene

C7H5BrFNO2S — CID 131050697

IUPAC1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene
SMILESCSc1c([N+](=O)[O-])ccc(Br)c1F
InChIInChI=1S/C7H5BrFNO2S/c1-13-7-5(10(11)12)3-2-4(8)6(7)9/h2-3H,1H3
InChIKeyHNYBPWKWHBXXCD-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.22
Rot. Bonds2

About 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene

1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene (PubChem CID 131050697) has the molecular formula C7H5BrFNO2S and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene
PubChem CID131050697
Molecular FormulaC7H5BrFNO2S
Molecular Weight266.09 g/mol
Exact Mass264.92
IUPAC Name1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene
SMILESCSc1c([N+](=O)[O-])ccc(Br)c1F
InChIInChI=1S/C7H5BrFNO2S/c1-13-7-5(10(11)12)3-2-4(8)6(7)9/h2-3H,1H3
InChIKeyHNYBPWKWHBXXCD-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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Related Compounds

4-Fluoro-1-(methylsulfanyl)-2-nitrobenzene
CID 12700911
4-Fluoro-2-(methylthio)-1-nitrobenzene
CID 12700912
5-Bromo-4-fluoro-2-nitrobenzene-1-sulfonyl chloride
CID 86775488
(2-Fluoro-6-nitrophenyl)(methyl)sulfane
CID 70550585
(5-Bromo-2-nitrophenyl)(2-fluorophenyl)sulfane
CID 72703053
4-Bromo-3-fluoro-2-(methylthio)aniline
CID 83410381
4-Bromo-5-fluoro-2-(methylthio)aniline
CID 116736820
1-Bromo-2-fluoro-4-methylsulfanyl-3-nitrobenzene
CID 118832991
1-Bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene
CID 119009556
(4-Bromo-2-fluoro-6-nitrophenyl) thiocyanate
CID 126673858
1-Bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene
CID 130656428
(5-Bromo-4-fluoro-2-nitrophenyl)(methyl)sulfane
CID 130713316

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene (CID 131050697) is 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene is CSc1c([N+](=O)[O-])ccc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene?
The InChIKey is HNYBPWKWHBXXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2S/c1-13-7-5(10(11)12)3-2-4(8)6(7)9/h2-3H,1H3.
What are the key properties of 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene?
1-bromo-2-fluoro-3-methylsulfanyl-4-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 1-bromo-2-fluoro-3-methylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 131050697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).