3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one

C15H9NO5S2 — CID 22978627

IUPAC3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OC3=NS(=O)(=O)CS3)ccc12
InChIInChI=1S/C15H9NO5S2/c17-14-10-3-1-2-4-12(10)21-13-7-9(5-6-11(13)14)20-15-16-23(18,19)8-22-15/h1-7H,8H2
InChIKeyYHXMAUUCXAKTLI-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.72
Rot. Bonds1

About 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one

3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one (PubChem CID 22978627) has the molecular formula C15H9NO5S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one
PubChem CID22978627
Molecular FormulaC15H9NO5S2
Molecular Weight347.37 g/mol
Exact Mass346.99
IUPAC Name3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OC3=NS(=O)(=O)CS3)ccc12
InChIInChI=1S/C15H9NO5S2/c17-14-10-3-1-2-4-12(10)21-13-7-9(5-6-11(13)14)20-15-16-23(18,19)8-22-15/h1-7H,8H2
InChIKeyYHXMAUUCXAKTLI-UHFFFAOYSA-N
XLogP2.72
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one?
The IUPAC name of 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one (CID 22978627) is 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one?
The canonical SMILES for 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one is O=c1c2ccccc2oc2cc(OC3=NS(=O)(=O)CS3)ccc12.
What is the InChIKey of 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one?
The InChIKey is YHXMAUUCXAKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO5S2/c17-14-10-3-1-2-4-12(10)21-13-7-9(5-6-11(13)14)20-15-16-23(18,19)8-22-15/h1-7H,8H2.
What are the key properties of 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one?
3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one has a molecular weight of 347.37 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one is sourced from PubChem (CID 22978627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).