1-nitro-3-(3-nitrophenyl)sulfanylbenzene

C12H8N2O4S — CID 12793810

IUPAC1-nitro-3-(3-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1cccc(Sc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O4S/c15-13(16)9-3-1-5-11(7-9)19-12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyAVOZVDDLYAZFTA-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.65
Rot. Bonds4

About 1-nitro-3-(3-nitrophenyl)sulfanylbenzene

1-nitro-3-(3-nitrophenyl)sulfanylbenzene (PubChem CID 12793810) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-nitro-3-(3-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-nitro-3-(3-nitrophenyl)sulfanylbenzene
PubChem CID12793810
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name1-nitro-3-(3-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1cccc(Sc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O4S/c15-13(16)9-3-1-5-11(7-9)19-12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyAVOZVDDLYAZFTA-UHFFFAOYSA-N
XLogP3.65
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.65
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'}

Analyze 1-nitro-3-(3-nitrophenyl)sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(3-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-nitro-3-(3-nitrophenyl)sulfanylbenzene (CID 12793810) is 1-nitro-3-(3-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-nitro-3-(3-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-nitro-3-(3-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1cccc(Sc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-nitro-3-(3-nitrophenyl)sulfanylbenzene?
The InChIKey is AVOZVDDLYAZFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-13(16)9-3-1-5-11(7-9)19-12-6-2-4-10(8-12)14(17)18/h1-8H.
What are the key properties of 1-nitro-3-(3-nitrophenyl)sulfanylbenzene?
1-nitro-3-(3-nitrophenyl)sulfanylbenzene has a molecular weight of 276.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(3-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 12793810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).