4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene

C13H9N3O6S — CID 57359203

IUPAC4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O6S/c1-8-2-4-10(7-11(8)15(19)20)23-13-5-3-9(14(17)18)6-12(13)16(21)22/h2-7H,1H3
InChIKeyJHQJBEHDBUQGOI-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.87
Rot. Bonds5

About 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene

4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene (PubChem CID 57359203) has the molecular formula C13H9N3O6S and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
PubChem CID57359203
Molecular FormulaC13H9N3O6S
Molecular Weight335.30 g/mol
Exact Mass335.02
IUPAC Name4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O6S/c1-8-2-4-10(7-11(8)15(19)20)23-13-5-3-9(14(17)18)6-12(13)16(21)22/h2-7H,1H3
InChIKeyJHQJBEHDBUQGOI-UHFFFAOYSA-N
XLogP3.87
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218
N-methyl-N-(4-methyl-3-nitrophenyl)sulfanylmethanamine
CID 143565858
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 3910538
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene?
The IUPAC name of 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene (CID 57359203) is 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene.
What is the SMILES notation for 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene?
The canonical SMILES for 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene?
The InChIKey is JHQJBEHDBUQGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6S/c1-8-2-4-10(7-11(8)15(19)20)23-13-5-3-9(14(17)18)6-12(13)16(21)22/h2-7H,1H3.
What are the key properties of 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene?
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene has a molecular weight of 335.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene is sourced from PubChem (CID 57359203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).