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

C9HClF4N2O2S — CID 134104511

IUPAC3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9HClF4N2O2S/c10-8-6(17)9(16-19-15-8)18-7-4(13)2(11)1-3(12)5(7)14/h1H
InChIKeyLPVRMHXRENIVET-UHFFFAOYSA-N
MW312.63 g/mol
LogP2.90
Rot. Bonds2

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

3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one (PubChem CID 134104511) has the molecular formula C9HClF4N2O2S and a molecular weight of 312.63 g/mol. Its IUPAC name is 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one
PubChem CID134104511
Molecular FormulaC9HClF4N2O2S
Molecular Weight312.63 g/mol
Exact Mass311.94
IUPAC Name3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9HClF4N2O2S/c10-8-6(17)9(16-19-15-8)18-7-4(13)2(11)1-3(12)5(7)14/h1H
InChIKeyLPVRMHXRENIVET-UHFFFAOYSA-N
XLogP2.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one (CID 134104511) is 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one is O=c1c(Cl)nsnc1Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one?
The InChIKey is LPVRMHXRENIVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HClF4N2O2S/c10-8-6(17)9(16-19-15-8)18-7-4(13)2(11)1-3(12)5(7)14/h1H.
What are the key properties of 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one?
3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one has a molecular weight of 312.63 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,3,5,6-tetrafluorophenoxy)-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 134104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).