3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine

C15H10Cl2N2O2S — CID 132991911

IUPAC3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine
SMILESClC1=NSN=C(Cl)C1(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H10Cl2N2O2S/c16-13-15(14(17)19-22-18-13,20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10H
InChIKeyDTUNEZHSXGNKAT-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.69
Rot. Bonds4

About 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine

3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine (PubChem CID 132991911) has the molecular formula C15H10Cl2N2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine.

Molecular Properties

Compound Name3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine
PubChem CID132991911
Molecular FormulaC15H10Cl2N2O2S
Molecular Weight353.23 g/mol
Exact Mass351.98
IUPAC Name3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine
SMILESClC1=NSN=C(Cl)C1(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H10Cl2N2O2S/c16-13-15(14(17)19-22-18-13,20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10H
InChIKeyDTUNEZHSXGNKAT-UHFFFAOYSA-N
XLogP4.69
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine?
The IUPAC name of 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine (CID 132991911) is 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine.
What is the SMILES notation for 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine?
The canonical SMILES for 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine is ClC1=NSN=C(Cl)C1(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine?
The InChIKey is DTUNEZHSXGNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2S/c16-13-15(14(17)19-22-18-13,20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10H.
What are the key properties of 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine?
3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine has a molecular weight of 353.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4,4-diphenoxy-1,2,6-thiadiazine is sourced from PubChem (CID 132991911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).