2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene

C12H6N4O8S — CID 154253761

IUPAC2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Sc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8S/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H
InChIKeyMJMAPJANMRFUIX-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.47
Rot. Bonds6

About 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene

2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene (PubChem CID 154253761) has the molecular formula C12H6N4O8S and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
PubChem CID154253761
Molecular FormulaC12H6N4O8S
Molecular Weight366.27 g/mol
Exact Mass365.99
IUPAC Name2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Sc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8S/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H
InChIKeyMJMAPJANMRFUIX-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

2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
CID 91875646
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1,5,9-trinitrotriphenylene
CID 86227277
2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
CID 88784383
2-ethynyl-1,3-dinitrobenzene
CID 174667874
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
(2,6-dinitrophenyl) N,N-diethylcarbamodithioate
CID 56693017
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene?
The IUPAC name of 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene (CID 154253761) is 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene.
What is the SMILES notation for 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene?
The canonical SMILES for 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1Sc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene?
The InChIKey is MJMAPJANMRFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O8S/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H.
What are the key properties of 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene?
2-(2,6-dinitrophenyl)sulfanyl-1,3-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 2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene is sourced from PubChem (CID 154253761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).