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

C13H13ClN2O3S — CID 56996418

IUPAC3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one
SMILESCCCCOc1ccc(Oc2nsnc(Cl)c2=O)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-2-3-8-18-9-4-6-10(7-5-9)19-13-11(17)12(14)15-20-16-13/h4-7H,2-3,8H2,1H3
InChIKeyTVVCEDJKSIMERD-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.52
Rot. Bonds6

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

3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one (PubChem CID 56996418) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one
PubChem CID56996418
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one
SMILESCCCCOc1ccc(Oc2nsnc(Cl)c2=O)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-2-3-8-18-9-4-6-10(7-5-9)19-13-11(17)12(14)15-20-16-13/h4-7H,2-3,8H2,1H3
InChIKeyTVVCEDJKSIMERD-UHFFFAOYSA-N
XLogP3.52
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one (CID 56996418) is 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one is CCCCOc1ccc(Oc2nsnc(Cl)c2=O)cc1.
What is the InChIKey of 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
The InChIKey is TVVCEDJKSIMERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-3-8-18-9-4-6-10(7-5-9)19-13-11(17)12(14)15-20-16-13/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one?
3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one has a molecular weight of 312.78 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenoxy)-5-chloro-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 56996418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).