(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate

C11H11N3O4S2 — CID 9112818

IUPAC(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
SMILESO=[N+]([O-])c1ccc(SC(=S)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4S2/c15-13(16)8-3-4-10(9(7-8)14(17)18)20-11(19)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
InChIKeyKKPMDHCVTFXQJJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.98
Rot. Bonds3

About (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate

(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate (PubChem CID 9112818) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
PubChem CID9112818
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
SMILESO=[N+]([O-])c1ccc(SC(=S)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4S2/c15-13(16)8-3-4-10(9(7-8)14(17)18)20-11(19)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
InChIKeyKKPMDHCVTFXQJJ-UHFFFAOYSA-N
XLogP2.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.98
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butylsulfanyl-(2,4-dinitrophenyl)sulfanylmethanethione
CID 16638425
2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol
CID 5248992
(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate
CID 78765855
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
CID 895934
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205
(2-formyl-4-nitrophenyl) 4-benzylpiperazine-1-carbodithioate
CID 23102267
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583953
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate?
The IUPAC name of (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate (CID 9112818) is (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate.
What is the SMILES notation for (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate?
The canonical SMILES for (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate is O=[N+]([O-])c1ccc(SC(=S)N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate?
The InChIKey is KKPMDHCVTFXQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c15-13(16)8-3-4-10(9(7-8)14(17)18)20-11(19)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2.
What are the key properties of (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate?
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate has a molecular weight of 313.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) pyrrolidine-1-carbodithioate is sourced from PubChem (CID 9112818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).