3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one

C9H5ClN2O2S — CID 13320590

IUPAC3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1ccccc1
InChIInChI=1S/C9H5ClN2O2S/c10-8-7(13)9(12-15-11-8)14-6-4-2-1-3-5-6/h1-5H
InChIKeyPKPISMMHAZJUNS-UHFFFAOYSA-N
MW240.67 g/mol
LogP2.34
Rot. Bonds2

About 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one

3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one (PubChem CID 13320590) has the molecular formula C9H5ClN2O2S and a molecular weight of 240.67 g/mol. Its IUPAC name is 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one
PubChem CID13320590
Molecular FormulaC9H5ClN2O2S
Molecular Weight240.67 g/mol
Exact Mass239.98
IUPAC Name3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one
SMILESO=c1c(Cl)nsnc1Oc1ccccc1
InChIInChI=1S/C9H5ClN2O2S/c10-8-7(13)9(12-15-11-8)14-6-4-2-1-3-5-6/h1-5H
InChIKeyPKPISMMHAZJUNS-UHFFFAOYSA-N
XLogP2.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one (CID 13320590) is 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one is O=c1c(Cl)nsnc1Oc1ccccc1.
What is the InChIKey of 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one?
The InChIKey is PKPISMMHAZJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S/c10-8-7(13)9(12-15-11-8)14-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one?
3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one has a molecular weight of 240.67 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenoxy-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 13320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).