4,6-dinitrophenoxathiine

C12H6N2O5S — CID 102101397

IUPAC4,6-dinitrophenoxathiine
SMILESO=[N+]([O-])c1cccc2c1Oc1c(cccc1[N+](=O)[O-])S2
InChIInChI=1S/C12H6N2O5S/c15-13(16)7-3-1-5-9-11(7)19-12-8(14(17)18)4-2-6-10(12)20-9/h1-6H
InChIKeyBPTJUWXXNUMSJN-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.76
Rot. Bonds2

About 4,6-dinitrophenoxathiine

4,6-dinitrophenoxathiine (PubChem CID 102101397) has the molecular formula C12H6N2O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 4,6-dinitrophenoxathiine.

Molecular Properties

Compound Name4,6-dinitrophenoxathiine
PubChem CID102101397
Molecular FormulaC12H6N2O5S
Molecular Weight290.26 g/mol
Exact Mass290.00
IUPAC Name4,6-dinitrophenoxathiine
SMILESO=[N+]([O-])c1cccc2c1Oc1c(cccc1[N+](=O)[O-])S2
InChIInChI=1S/C12H6N2O5S/c15-13(16)7-3-1-5-9-11(7)19-12-8(14(17)18)4-2-6-10(12)20-9/h1-6H
InChIKeyBPTJUWXXNUMSJN-UHFFFAOYSA-N
XLogP3.76
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.76
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,6-dinitrophenoxathiine?
The IUPAC name of 4,6-dinitrophenoxathiine (CID 102101397) is 4,6-dinitrophenoxathiine.
What is the SMILES notation for 4,6-dinitrophenoxathiine?
The canonical SMILES for 4,6-dinitrophenoxathiine is O=[N+]([O-])c1cccc2c1Oc1c(cccc1[N+](=O)[O-])S2.
What is the InChIKey of 4,6-dinitrophenoxathiine?
The InChIKey is BPTJUWXXNUMSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O5S/c15-13(16)7-3-1-5-9-11(7)19-12-8(14(17)18)4-2-6-10(12)20-9/h1-6H.
What are the key properties of 4,6-dinitrophenoxathiine?
4,6-dinitrophenoxathiine has a molecular weight of 290.26 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitrophenoxathiine is sourced from PubChem (CID 102101397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).