3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one

C9H3BrClFN2O2S — CID 134104532

IUPAC3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1ccc(F)cc1Br
InChIInChI=1S/C9H3BrClFN2O2S/c10-5-3-4(12)1-2-6(5)16-9-7(15)8(11)13-17-14-9/h1-3H
InChIKeyCNBSMFVBNNMKPZ-UHFFFAOYSA-N
MW337.56 g/mol
LogP3.25
Rot. Bonds2

About 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one

3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one (PubChem CID 134104532) has the molecular formula C9H3BrClFN2O2S and a molecular weight of 337.56 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one
PubChem CID134104532
Molecular FormulaC9H3BrClFN2O2S
Molecular Weight337.56 g/mol
Exact Mass335.88
IUPAC Name3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1ccc(F)cc1Br
InChIInChI=1S/C9H3BrClFN2O2S/c10-5-3-4(12)1-2-6(5)16-9-7(15)8(11)13-17-14-9/h1-3H
InChIKeyCNBSMFVBNNMKPZ-UHFFFAOYSA-N
XLogP3.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one (CID 134104532) is 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one is O=c1c(Cl)nsnc1Oc1ccc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
The InChIKey is CNBSMFVBNNMKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClFN2O2S/c10-5-3-4(12)1-2-6(5)16-9-7(15)8(11)13-17-14-9/h1-3H.
What are the key properties of 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one has a molecular weight of 337.56 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenoxy)-5-chloro-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 134104532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).