2-bromo-3-fluoro-4-sulfanylbenzonitrile

C7H3BrFNS — CID 107532772

IUPAC2-bromo-3-fluoro-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c(F)c1Br
InChIInChI=1S/C7H3BrFNS/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H
InChIKeyYZYBNFILVFSCTG-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.75
Rot. Bonds

About 2-bromo-3-fluoro-4-sulfanylbenzonitrile

2-bromo-3-fluoro-4-sulfanylbenzonitrile (PubChem CID 107532772) has the molecular formula C7H3BrFNS and a molecular weight of 232.08 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-sulfanylbenzonitrile
PubChem CID107532772
Molecular FormulaC7H3BrFNS
Molecular Weight232.08 g/mol
Exact Mass230.92
IUPAC Name2-bromo-3-fluoro-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c(F)c1Br
InChIInChI=1S/C7H3BrFNS/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H
InChIKeyYZYBNFILVFSCTG-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-sulfanylbenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-sulfanylbenzonitrile (CID 107532772) is 2-bromo-3-fluoro-4-sulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-sulfanylbenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-sulfanylbenzonitrile is N#Cc1ccc(S)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-sulfanylbenzonitrile?
The InChIKey is YZYBNFILVFSCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFNS/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H.
What are the key properties of 2-bromo-3-fluoro-4-sulfanylbenzonitrile?
2-bromo-3-fluoro-4-sulfanylbenzonitrile has a molecular weight of 232.08 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-sulfanylbenzonitrile is sourced from PubChem (CID 107532772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).