N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium

C7H4BrF5NS2+ — CID 123571350

IUPACN-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium
SMILESFS(F)(F)(F)(F)c1cc([N+]#CS)ccc1Br
InChIInChI=1S/C7H3BrF5NS2/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H/p+1
InChIKeyHMTKIGUGIADPFU-UHFFFAOYSA-O
MW341.14 g/mol
LogP5.96
Rot. Bonds1

About N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium

N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium (PubChem CID 123571350) has the molecular formula C7H4BrF5NS2+ and a molecular weight of 341.14 g/mol. Its IUPAC name is N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium.

Molecular Properties

Compound NameN-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium
PubChem CID123571350
Molecular FormulaC7H4BrF5NS2+
Molecular Weight341.14 g/mol
Exact Mass339.89
IUPAC NameN-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium
SMILESFS(F)(F)(F)(F)c1cc([N+]#CS)ccc1Br
InChIInChI=1S/C7H3BrF5NS2/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H/p+1
InChIKeyHMTKIGUGIADPFU-UHFFFAOYSA-O
XLogP5.96
TPSA4.36 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.14
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium?
The IUPAC name of N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium (CID 123571350) is N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium.
What is the SMILES notation for N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium?
The canonical SMILES for N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium is FS(F)(F)(F)(F)c1cc([N+]#CS)ccc1Br.
What is the InChIKey of N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium?
The InChIKey is HMTKIGUGIADPFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H3BrF5NS2/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H/p+1.
What are the key properties of N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium?
N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium has a molecular weight of 341.14 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(pentafluoro-λ6-sulfanyl)phenyl]-1-sulfanylformonitrilium is sourced from PubChem (CID 123571350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).