1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene

C15H12N4O8S2 — CID 3460056

IUPAC1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(SCCCSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O8S2/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2
InChIKeyBYIONUJAOBEBSI-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.59
Rot. Bonds10

About 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene

1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene (PubChem CID 3460056) has the molecular formula C15H12N4O8S2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
PubChem CID3460056
Molecular FormulaC15H12N4O8S2
Molecular Weight440.42 g/mol
Exact Mass440.01
IUPAC Name1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(SCCCSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O8S2/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2
InChIKeyBYIONUJAOBEBSI-UHFFFAOYSA-N
XLogP4.59
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene 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

N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
CID 2189365
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
1-butylsulfanyl-2-nitrobenzene
CID 12646349
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene (CID 3460056) is 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(SCCCSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene?
The InChIKey is BYIONUJAOBEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O8S2/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2.
What are the key properties of 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene?
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene has a molecular weight of 440.42 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene is sourced from PubChem (CID 3460056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).