N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine

C6H4BrF6NS2 — CID 140695539

IUPACN-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine
SMILESFc1cc(NS)cc(S(F)(F)(F)(F)F)c1Br
InChIInChI=1S/C6H4BrF6NS2/c7-6-4(8)1-3(14-15)2-5(6)16(9,10,11,12)13/h1-2,14-15H
InChIKeyFLDDDOQXYMRVKU-UHFFFAOYSA-N
MW348.13 g/mol
LogP5.50
Rot. Bonds2

About N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine

N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine (PubChem CID 140695539) has the molecular formula C6H4BrF6NS2 and a molecular weight of 348.13 g/mol. Its IUPAC name is N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine
PubChem CID140695539
Molecular FormulaC6H4BrF6NS2
Molecular Weight348.13 g/mol
Exact Mass346.89
IUPAC NameN-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine
SMILESFc1cc(NS)cc(S(F)(F)(F)(F)F)c1Br
InChIInChI=1S/C6H4BrF6NS2/c7-6-4(8)1-3(14-15)2-5(6)16(9,10,11,12)13/h1-2,14-15H
InChIKeyFLDDDOQXYMRVKU-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.13
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 86701290
2-Bromo-5-(pentafluoro-l6-sulfanyl)aniline
CID 91926745
4-Bromo-3-(trifluoromethylthio)aniline
CID 21416663
3-Bromo-5-(pentafluorosulfur)aniline
CID 66523457
4-Bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)aniline
CID 90070803
4-Bromo-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)aniline
CID 117763305
(2-Bromo-5-isothiocyanatophenyl)-pentafluoro-lambda6-sulfane
CID 118477489
(2-Bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-lambda6-sulfane
CID 118478890
(3-Bromo-5-thionitrosophenyl)-pentafluoro-lambda6-sulfane
CID 118478899
N-[4-bromo-3-(pentafluoro-lambda6-sulfanyl)phenyl]-1-sulfanylformonitrilium
CID 123571350
N-[4-bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)phenyl]methanethioamide
CID 129131908
N-(4-bromo-3,5-difluorophenyl)thiohydroxylamine
CID 134470743

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine?
The IUPAC name of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine (CID 140695539) is N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine.
What is the SMILES notation for N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine?
The canonical SMILES for N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine is Fc1cc(NS)cc(S(F)(F)(F)(F)F)c1Br.
What is the InChIKey of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine?
The InChIKey is FLDDDOQXYMRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF6NS2/c7-6-4(8)1-3(14-15)2-5(6)16(9,10,11,12)13/h1-2,14-15H.
What are the key properties of N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine?
N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine has a molecular weight of 348.13 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 140695539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).