1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene

C12H6N4O8S — CID 54456193

IUPAC1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(Sc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8S/c17-13(18)7-3-1-5-9(11(7)15(21)22)25-10-6-2-4-8(14(19)20)12(10)16(23)24/h1-6H
InChIKeyWYIXHEJIUZZJLJ-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.47
Rot. Bonds6

About 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene

1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene (PubChem CID 54456193) has the molecular formula C12H6N4O8S and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene.

Molecular Properties

Compound Name1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
PubChem CID54456193
Molecular FormulaC12H6N4O8S
Molecular Weight366.27 g/mol
Exact Mass365.99
IUPAC Name1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(Sc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8S/c17-13(18)7-3-1-5-9(11(7)15(21)22)25-10-6-2-4-8(14(19)20)12(10)16(23)24/h1-6H
InChIKeyWYIXHEJIUZZJLJ-UHFFFAOYSA-N
XLogP3.47
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
hydrazine;1,2,3-trinitrobenzene
CID 174855794
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
(Z)-(2,6-dinitrophenyl)-hydroxyimino-oxidoazanium
CID 135627076
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
CID 87179258
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
2,3-dinitrophenol;1H-pyrrole
CID 141490929
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene?
The IUPAC name of 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene (CID 54456193) is 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene.
What is the SMILES notation for 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene?
The canonical SMILES for 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene is O=[N+]([O-])c1cccc(Sc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene?
The InChIKey is WYIXHEJIUZZJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O8S/c17-13(18)7-3-1-5-9(11(7)15(21)22)25-10-6-2-4-8(14(19)20)12(10)16(23)24/h1-6H.
What are the key properties of 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene?
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene has a molecular weight of 366.27 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene is sourced from PubChem (CID 54456193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).