2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione

C18H10N2O6S2 — CID 5161150

IUPAC2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Sc2ccc([N+](=O)[O-])cc2)C(=O)C=C1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10N2O6S2/c21-15-10-18(28-14-7-3-12(4-8-14)20(25)26)16(22)9-17(15)27-13-5-1-11(2-6-13)19(23)24/h1-10H
InChIKeyFUVQCFYRRXGXPL-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.31
Rot. Bonds6

About 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione

2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 5161150) has the molecular formula C18H10N2O6S2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID5161150
Molecular FormulaC18H10N2O6S2
Molecular Weight414.42 g/mol
Exact Mass414.00
IUPAC Name2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Sc2ccc([N+](=O)[O-])cc2)C(=O)C=C1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10N2O6S2/c21-15-10-18(28-14-7-3-12(4-8-14)20(25)26)16(22)9-17(15)27-13-5-1-11(2-6-13)19(23)24/h1-10H
InChIKeyFUVQCFYRRXGXPL-UHFFFAOYSA-N
XLogP4.31
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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

2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione
CID 10635135
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2-(4-nitrophenyl)sulfanyl-1H-pyrrole
CID 11481406
2-(4-nitrophenyl)sulfanylthiophene
CID 51063980
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione (CID 5161150) is 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=C(Sc2ccc([N+](=O)[O-])cc2)C(=O)C=C1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FUVQCFYRRXGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O6S2/c21-15-10-18(28-14-7-3-12(4-8-14)20(25)26)16(22)9-17(15)27-13-5-1-11(2-6-13)19(23)24/h1-10H.
What are the key properties of 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 414.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5161150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).