(2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane

C6H2BrF6NS2 — CID 118478890

IUPAC(2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane
SMILESFc1cc(N=S)cc(S(F)(F)(F)(F)F)c1Br
InChIInChI=1S/C6H2BrF6NS2/c7-6-4(8)1-3(14-15)2-5(6)16(9,10,11,12)13/h1-2H
InChIKeyRCRVAHOGLQDLHT-UHFFFAOYSA-N
MW346.12 g/mol
LogP5.61
Rot. Bonds2

About (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane

(2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane (PubChem CID 118478890) has the molecular formula C6H2BrF6NS2 and a molecular weight of 346.12 g/mol. Its IUPAC name is (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane
PubChem CID118478890
Molecular FormulaC6H2BrF6NS2
Molecular Weight346.12 g/mol
Exact Mass344.87
IUPAC Name(2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane
SMILESFc1cc(N=S)cc(S(F)(F)(F)(F)F)c1Br
InChIInChI=1S/C6H2BrF6NS2/c7-6-4(8)1-3(14-15)2-5(6)16(9,10,11,12)13/h1-2H
InChIKeyRCRVAHOGLQDLHT-UHFFFAOYSA-N
XLogP5.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.12
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 86701290
4-Bromo-3-(trifluoromethylthio)aniline
CID 21416663
1-Bromo-4-isocyanato-2-(pentafluoro-lambda6-sulfanyl)benzene
CID 86701291
4-Bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)aniline
CID 90070803
2-[4-Bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)phenyl]iminoethanethial
CID 117877253
2-Bromo-1,3-difluoro-5-thionitrosobenzene
CID 117883014
(2-Bromo-5-isothiocyanatophenyl)-pentafluoro-lambda6-sulfane
CID 118477489
(3-Bromo-5-thionitrosophenyl)-pentafluoro-lambda6-sulfane
CID 118478899
Pentafluoro-(3-fluoro-5-thionitrosophenyl)-lambda6-sulfane
CID 123259748
N-[4-bromo-3-(pentafluoro-lambda6-sulfanyl)phenyl]-1-sulfanylformonitrilium
CID 123571350
N-[4-bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)phenyl]thiohydroxylamine
CID 140695539
N-[3-bromo-5-(pentafluoro-lambda6-sulfanyl)phenyl]thiohydroxylamine
CID 140695542

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane (CID 118478890) is (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane is Fc1cc(N=S)cc(S(F)(F)(F)(F)F)c1Br.
What is the InChIKey of (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane?
The InChIKey is RCRVAHOGLQDLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF6NS2/c7-6-4(8)1-3(14-15)2-5(6)16(9,10,11,12)13/h1-2H.
What are the key properties of (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane?
(2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane has a molecular weight of 346.12 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 118478890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).