3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one

C10H4ClF3N2O2S — CID 57074071

IUPAC3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H4ClF3N2O2S/c11-8-7(17)9(16-19-15-8)18-6-3-1-2-5(4-6)10(12,13)14/h1-4H
InChIKeyPVHSSUKIYZABKW-UHFFFAOYSA-N
MW308.67 g/mol
LogP3.36
Rot. Bonds2

About 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one

3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one (PubChem CID 57074071) has the molecular formula C10H4ClF3N2O2S and a molecular weight of 308.67 g/mol. Its IUPAC name is 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one
PubChem CID57074071
Molecular FormulaC10H4ClF3N2O2S
Molecular Weight308.67 g/mol
Exact Mass307.96
IUPAC Name3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H4ClF3N2O2S/c11-8-7(17)9(16-19-15-8)18-6-3-1-2-5(4-6)10(12,13)14/h1-4H
InChIKeyPVHSSUKIYZABKW-UHFFFAOYSA-N
XLogP3.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one (CID 57074071) is 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one is O=c1c(Cl)nsnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one?
The InChIKey is PVHSSUKIYZABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N2O2S/c11-8-7(17)9(16-19-15-8)18-6-3-1-2-5(4-6)10(12,13)14/h1-4H.
What are the key properties of 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one?
3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one has a molecular weight of 308.67 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(trifluoromethyl)phenoxy]-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 57074071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).