1,3,7,9-tetranitrothianthrene

C12H4N4O8S2 — CID 19906745

IUPAC1,3,7,9-tetranitrothianthrene
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Sc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])S2
InChIInChI=1S/C12H4N4O8S2/c17-13(18)5-1-7(15(21)22)11-9(3-5)25-10-4-6(14(19)20)2-8(16(23)24)12(10)26-11/h1-4H
InChIKeyLBNGTLMDXTZBBT-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.94
Rot. Bonds4

About 1,3,7,9-tetranitrothianthrene

1,3,7,9-tetranitrothianthrene (PubChem CID 19906745) has the molecular formula C12H4N4O8S2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 1,3,7,9-tetranitrothianthrene.

Molecular Properties

Compound Name1,3,7,9-tetranitrothianthrene
PubChem CID19906745
Molecular FormulaC12H4N4O8S2
Molecular Weight396.32 g/mol
Exact Mass395.95
IUPAC Name1,3,7,9-tetranitrothianthrene
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Sc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])S2
InChIInChI=1S/C12H4N4O8S2/c17-13(18)5-1-7(15(21)22)11-9(3-5)25-10-4-6(14(19)20)2-8(16(23)24)12(10)26-11/h1-4H
InChIKeyLBNGTLMDXTZBBT-UHFFFAOYSA-N
XLogP3.94
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1,3,7,9-tetranitrothianthrene?
The IUPAC name of 1,3,7,9-tetranitrothianthrene (CID 19906745) is 1,3,7,9-tetranitrothianthrene.
What is the SMILES notation for 1,3,7,9-tetranitrothianthrene?
The canonical SMILES for 1,3,7,9-tetranitrothianthrene is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Sc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])S2.
What is the InChIKey of 1,3,7,9-tetranitrothianthrene?
The InChIKey is LBNGTLMDXTZBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N4O8S2/c17-13(18)5-1-7(15(21)22)11-9(3-5)25-10-4-6(14(19)20)2-8(16(23)24)12(10)26-11/h1-4H.
What are the key properties of 1,3,7,9-tetranitrothianthrene?
1,3,7,9-tetranitrothianthrene has a molecular weight of 396.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetranitrothianthrene is sourced from PubChem (CID 19906745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).