1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene

C18H20N2O4S2 — CID 44623580

IUPAC1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
SMILESO=[N+]([O-])c1ccc(SCCCCCCSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O4S2/c21-19(22)15-9-11-16(12-10-15)25-13-5-1-2-6-14-26-18-8-4-3-7-17(18)20(23)24/h3-4,7-12H,1-2,5-6,13-14H2
InChIKeyMKPQTDUXKCZCIH-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.95
Rot. Bonds11

About 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene

1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene (PubChem CID 44623580) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
PubChem CID44623580
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
SMILESO=[N+]([O-])c1ccc(SCCCCCCSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O4S2/c21-19(22)15-9-11-16(12-10-15)25-13-5-1-2-6-14-26-18-8-4-3-7-17(18)20(23)24/h3-4,7-12H,1-2,5-6,13-14H2
InChIKeyMKPQTDUXKCZCIH-UHFFFAOYSA-N
XLogP5.95
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene?
The IUPAC name of 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene (CID 44623580) is 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene.
What is the SMILES notation for 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene?
The canonical SMILES for 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene is O=[N+]([O-])c1ccc(SCCCCCCSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene?
The InChIKey is MKPQTDUXKCZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c21-19(22)15-9-11-16(12-10-15)25-13-5-1-2-6-14-26-18-8-4-3-7-17(18)20(23)24/h3-4,7-12H,1-2,5-6,13-14H2.
What are the key properties of 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene?
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene has a molecular weight of 392.50 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene is sourced from PubChem (CID 44623580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).