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

C17H18Cl2N2O3S2 — CID 99934805

IUPAC[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C[C@H](C)O1
InChIInChI=1S/C17H18Cl2N2O3S2/c1-9-7-20(8-10(2)24-9)17(25)26-14-6-15(22)21(16(14)23)11-3-4-12(18)13(19)5-11/h3-5,9-10,14H,6-8H2,1-2H3/t9-,10+,14-/m1/s1
InChIKeyODOLBJNOHBQOGW-ISTVAULSSA-N
MW433.38 g/mol
LogP3.75
Rot. Bonds2

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

[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 99934805) has the molecular formula C17H18Cl2N2O3S2 and a molecular weight of 433.38 g/mol. Its IUPAC name is [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID99934805
Molecular FormulaC17H18Cl2N2O3S2
Molecular Weight433.38 g/mol
Exact Mass432.01
IUPAC Name[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C[C@H](C)O1
InChIInChI=1S/C17H18Cl2N2O3S2/c1-9-7-20(8-10(2)24-9)17(25)26-14-6-15(22)21(16(14)23)11-3-4-12(18)13(19)5-11/h3-5,9-10,14H,6-8H2,1-2H3/t9-,10+,14-/m1/s1
InChIKeyODOLBJNOHBQOGW-ISTVAULSSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934809
[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
CID 87047584
[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823443
[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934674
[(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
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 132772870
1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128949
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate (CID 99934805) is [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate is C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C[C@H](C)O1.
What is the InChIKey of [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is ODOLBJNOHBQOGW-ISTVAULSSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S2/c1-9-7-20(8-10(2)24-9)17(25)26-14-6-15(22)21(16(14)23)11-3-4-12(18)13(19)5-11/h3-5,9-10,14H,6-8H2,1-2H3/t9-,10+,14-/m1/s1.
What are the key properties of [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate?
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 433.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 99934805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).