1,3-dinitro-5-phenylsulfanylbenzene

C12H8N2O4S — CID 15757729

IUPAC1,3-dinitro-5-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1cc(Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O4S/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h1-8H
InChIKeyYZXHPUVJAPITOO-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.65
Rot. Bonds4

About 1,3-dinitro-5-phenylsulfanylbenzene

1,3-dinitro-5-phenylsulfanylbenzene (PubChem CID 15757729) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1,3-dinitro-5-phenylsulfanylbenzene.

Molecular Properties

Compound Name1,3-dinitro-5-phenylsulfanylbenzene
PubChem CID15757729
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name1,3-dinitro-5-phenylsulfanylbenzene
SMILESO=[N+]([O-])c1cc(Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O4S/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h1-8H
InChIKeyYZXHPUVJAPITOO-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-5-phenylsulfanylbenzene?
The IUPAC name of 1,3-dinitro-5-phenylsulfanylbenzene (CID 15757729) is 1,3-dinitro-5-phenylsulfanylbenzene.
What is the SMILES notation for 1,3-dinitro-5-phenylsulfanylbenzene?
The canonical SMILES for 1,3-dinitro-5-phenylsulfanylbenzene is O=[N+]([O-])c1cc(Sc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitro-5-phenylsulfanylbenzene?
The InChIKey is YZXHPUVJAPITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h1-8H.
What are the key properties of 1,3-dinitro-5-phenylsulfanylbenzene?
1,3-dinitro-5-phenylsulfanylbenzene 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 1,3-dinitro-5-phenylsulfanylbenzene is sourced from PubChem (CID 15757729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).