2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene

C13H9BrFNO2S — CID 63457756

IUPAC2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2ccc(F)cc2Br)cc1
InChIInChI=1S/C13H9BrFNO2S/c14-13-7-10(15)2-1-9(13)8-19-12-5-3-11(4-6-12)16(17)18/h1-7H,8H2
InChIKeyZIBJIOIBZSWSJI-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.79
Rot. Bonds4

About 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene

2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 63457756) has the molecular formula C13H9BrFNO2S and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID63457756
Molecular FormulaC13H9BrFNO2S
Molecular Weight342.19 g/mol
Exact Mass340.95
IUPAC Name2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2ccc(F)cc2Br)cc1
InChIInChI=1S/C13H9BrFNO2S/c14-13-7-10(15)2-1-9(13)8-19-12-5-3-11(4-6-12)16(17)18/h1-7H,8H2
InChIKeyZIBJIOIBZSWSJI-UHFFFAOYSA-N
XLogP4.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.79
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 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 63457756) is 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene is O=[N+]([O-])c1ccc(SCc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is ZIBJIOIBZSWSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2S/c14-13-7-10(15)2-1-9(13)8-19-12-5-3-11(4-6-12)16(17)18/h1-7H,8H2.
What are the key properties of 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene?
2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 342.19 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 63457756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).