(2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane

C7H3BrF5NS2 — CID 118477489

IUPAC(2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1cc(N=C=S)ccc1Br
InChIInChI=1S/C7H3BrF5NS2/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H
InChIKeyHMTKIGUGIADPFU-UHFFFAOYSA-N
MW340.14 g/mol
LogP5.84
Rot. Bonds2

About (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane

(2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane (PubChem CID 118477489) has the molecular formula C7H3BrF5NS2 and a molecular weight of 340.14 g/mol. Its IUPAC name is (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane
PubChem CID118477489
Molecular FormulaC7H3BrF5NS2
Molecular Weight340.14 g/mol
Exact Mass338.88
IUPAC Name(2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1cc(N=C=S)ccc1Br
InChIInChI=1S/C7H3BrF5NS2/c8-6-2-1-5(14-4-15)3-7(6)16(9,10,11,12)13/h1-3H
InChIKeyHMTKIGUGIADPFU-UHFFFAOYSA-N
XLogP5.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.14
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 86701290
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-(pentafluoro-lambda6-sulfanyl)phenyl]iminoethanethial
CID 117877251
2-[4-Bromo-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)phenyl]iminoethanethial
CID 117877253
(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]thiohydroxylamine
CID 140695539
5-Amino-2-bromobenzenethiol
CID 91873915

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane (CID 118477489) is (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane is FS(F)(F)(F)(F)c1cc(N=C=S)ccc1Br.
What is the InChIKey of (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane?
The InChIKey is HMTKIGUGIADPFU-UHFFFAOYSA-N. 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.
What are the key properties of (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane?
(2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane has a molecular weight of 340.14 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-isothiocyanatophenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 118477489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).