2,8-dinitrodibenzothiophene

C12H6N2O4S — CID 4558365

IUPAC2,8-dinitrodibenzothiophene
SMILESO=[N+]([O-])c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1
InChIInChI=1S/C12H6N2O4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6H
InChIKeyVMQHOWOVMXIROE-UHFFFAOYSA-N
MW274.26 g/mol
LogP3.87
Rot. Bonds2

About 2,8-dinitrodibenzothiophene

2,8-dinitrodibenzothiophene (PubChem CID 4558365) has the molecular formula C12H6N2O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is 2,8-dinitrodibenzothiophene.

Molecular Properties

Compound Name2,8-dinitrodibenzothiophene
PubChem CID4558365
Molecular FormulaC12H6N2O4S
Molecular Weight274.26 g/mol
Exact Mass274.00
IUPAC Name2,8-dinitrodibenzothiophene
SMILESO=[N+]([O-])c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1
InChIInChI=1S/C12H6N2O4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6H
InChIKeyVMQHOWOVMXIROE-UHFFFAOYSA-N
XLogP3.87
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-dinitrodibenzothiophene?
The IUPAC name of 2,8-dinitrodibenzothiophene (CID 4558365) is 2,8-dinitrodibenzothiophene.
What is the SMILES notation for 2,8-dinitrodibenzothiophene?
The canonical SMILES for 2,8-dinitrodibenzothiophene is O=[N+]([O-])c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1.
What is the InChIKey of 2,8-dinitrodibenzothiophene?
The InChIKey is VMQHOWOVMXIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6H.
What are the key properties of 2,8-dinitrodibenzothiophene?
2,8-dinitrodibenzothiophene has a molecular weight of 274.26 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dinitrodibenzothiophene is sourced from PubChem (CID 4558365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).