[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate

C17H19N3O5S2 — CID 100823443

IUPAC[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C[C@H](C)O1
InChIInChI=1S/C17H19N3O5S2/c1-10-8-18(9-11(2)25-10)17(26)27-14-7-15(21)19(16(14)22)12-3-5-13(6-4-12)20(23)24/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14-/m0/s1
InChIKeyPAXVYQBQXSRDCW-WDMOLILDSA-N
MW409.49 g/mol
LogP2.35
Rot. Bonds3

About [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate

[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 100823443) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID100823443
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C[C@H](C)O1
InChIInChI=1S/C17H19N3O5S2/c1-10-8-18(9-11(2)25-10)17(26)27-14-7-15(21)19(16(14)22)12-3-5-13(6-4-12)20(23)24/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14-/m0/s1
InChIKeyPAXVYQBQXSRDCW-WDMOLILDSA-N
XLogP2.35
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.35
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
CID 87047584
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 124668787
methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934805
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934809
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934674
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
(3R)-3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7104101
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate (CID 100823443) is [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate is C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C[C@H](C)O1.
What is the InChIKey of [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is PAXVYQBQXSRDCW-WDMOLILDSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-10-8-18(9-11(2)25-10)17(26)27-14-7-15(21)19(16(14)22)12-3-5-13(6-4-12)20(23)24/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14-/m0/s1.
What are the key properties of [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 409.49 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 100823443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).