2,4-dinitrothioxanthen-9-one

C13H6N2O5S — CID 88758786

IUPAC2,4-dinitrothioxanthen-9-one
SMILESO=c1c2ccccc2sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C13H6N2O5S/c16-12-8-3-1-2-4-11(8)21-13-9(12)5-7(14(17)18)6-10(13)15(19)20/h1-6H
InChIKeyFOEKYJDKHUSFAE-UHFFFAOYSA-N
MW302.27 g/mol
LogP3.23
Rot. Bonds2

About 2,4-dinitrothioxanthen-9-one

2,4-dinitrothioxanthen-9-one (PubChem CID 88758786) has the molecular formula C13H6N2O5S and a molecular weight of 302.27 g/mol. Its IUPAC name is 2,4-dinitrothioxanthen-9-one.

Molecular Properties

Compound Name2,4-dinitrothioxanthen-9-one
PubChem CID88758786
Molecular FormulaC13H6N2O5S
Molecular Weight302.27 g/mol
Exact Mass302.00
IUPAC Name2,4-dinitrothioxanthen-9-one
SMILESO=c1c2ccccc2sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C13H6N2O5S/c16-12-8-3-1-2-4-11(8)21-13-9(12)5-7(14(17)18)6-10(13)15(19)20/h1-6H
InChIKeyFOEKYJDKHUSFAE-UHFFFAOYSA-N
XLogP3.23
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitrothioxanthen-9-one?
The IUPAC name of 2,4-dinitrothioxanthen-9-one (CID 88758786) is 2,4-dinitrothioxanthen-9-one.
What is the SMILES notation for 2,4-dinitrothioxanthen-9-one?
The canonical SMILES for 2,4-dinitrothioxanthen-9-one is O=c1c2ccccc2sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of 2,4-dinitrothioxanthen-9-one?
The InChIKey is FOEKYJDKHUSFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O5S/c16-12-8-3-1-2-4-11(8)21-13-9(12)5-7(14(17)18)6-10(13)15(19)20/h1-6H.
What are the key properties of 2,4-dinitrothioxanthen-9-one?
2,4-dinitrothioxanthen-9-one has a molecular weight of 302.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitrothioxanthen-9-one is sourced from PubChem (CID 88758786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).