1-nitro-4-(4-nitrophenyl)sulfanylbenzene

C12H8N2O4S — CID 14655

IUPAC1-nitro-4-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKeyZZTJMQPRKBNGNX-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.65
Rot. Bonds4

About 1-nitro-4-(4-nitrophenyl)sulfanylbenzene

1-nitro-4-(4-nitrophenyl)sulfanylbenzene (PubChem CID 14655) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-nitro-4-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-(4-nitrophenyl)sulfanylbenzene
PubChem CID14655
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name1-nitro-4-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKeyZZTJMQPRKBNGNX-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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Related Compounds

1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene
CID 625628
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
CID 682767
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-nitro-4-(4-nitrophenyl)sulfanylbenzene (CID 14655) is 1-nitro-4-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-nitro-4-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-nitro-4-(4-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is ZZTJMQPRKBNGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H.
What are the key properties of 1-nitro-4-(4-nitrophenyl)sulfanylbenzene?
1-nitro-4-(4-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-4-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 14655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).