1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene

C13H14N2O5S — CID 11220610

IUPAC1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(SOC(C2CC2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5S/c16-14(17)10-5-6-12(11(7-10)15(18)19)21-20-13(8-1-2-8)9-3-4-9/h5-9,13H,1-4H2
InChIKeyZGXFBORLHZLDJY-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.72
Rot. Bonds7

About 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene

1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene (PubChem CID 11220610) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
PubChem CID11220610
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(SOC(C2CC2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5S/c16-14(17)10-5-6-12(11(7-10)15(18)19)21-20-13(8-1-2-8)9-3-4-9/h5-9,13H,1-4H2
InChIKeyZGXFBORLHZLDJY-UHFFFAOYSA-N
XLogP3.72
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
CID 10089096
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
CID 102229242
2,4-dinitro-1-(2-phenylcyclohex-2-en-1-yl)sulfanylbenzene
CID 23246455
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356

Frequently Asked Questions

What is the IUPAC name of 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene?
The IUPAC name of 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene (CID 11220610) is 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene.
What is the SMILES notation for 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene?
The canonical SMILES for 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(SOC(C2CC2)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene?
The InChIKey is ZGXFBORLHZLDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-14(17)10-5-6-12(11(7-10)15(18)19)21-20-13(8-1-2-8)9-3-4-9/h5-9,13H,1-4H2.
What are the key properties of 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene?
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene has a molecular weight of 310.33 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene is sourced from PubChem (CID 11220610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).