2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione

C12H7NO4S — CID 10635135

IUPAC2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C1
InChIInChI=1S/C12H7NO4S/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7H
InChIKeyOYWKMCBPXLBRBP-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.28
Rot. Bonds3

About 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione

2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10635135) has the molecular formula C12H7NO4S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID10635135
Molecular FormulaC12H7NO4S
Molecular Weight261.26 g/mol
Exact Mass261.01
IUPAC Name2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C1
InChIInChI=1S/C12H7NO4S/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7H
InChIKeyOYWKMCBPXLBRBP-UHFFFAOYSA-N
XLogP2.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
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-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
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione (CID 10635135) is 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OYWKMCBPXLBRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO4S/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7H.
What are the key properties of 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione?
2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 261.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10635135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).