[(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate

C15H23NO6S2 — CID 142195846

IUPAC[(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate
SMILESC/C=C(\C=C(/CC)N1C(=O)CC(SCCC)C1=O)OS(=O)(=O)OC
InChIInChI=1S/C15H23NO6S2/c1-5-8-23-13-10-14(17)16(15(13)18)11(6-2)9-12(7-3)22-24(19,20)21-4/h7,9,13H,5-6,8,10H2,1-4H3/b11-9+,12-7+
InChIKeyVLYNORMYTBBNBG-DMXQEXBGSA-N
MW377.48 g/mol
LogP2.36
Rot. Bonds9

About [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate

[(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate (PubChem CID 142195846) has the molecular formula C15H23NO6S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate.

Molecular Properties

Compound Name[(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate
PubChem CID142195846
Molecular FormulaC15H23NO6S2
Molecular Weight377.48 g/mol
Exact Mass377.10
IUPAC Name[(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate
SMILESC/C=C(\C=C(/CC)N1C(=O)CC(SCCC)C1=O)OS(=O)(=O)OC
InChIInChI=1S/C15H23NO6S2/c1-5-8-23-13-10-14(17)16(15(13)18)11(6-2)9-12(7-3)22-24(19,20)21-4/h7,9,13H,5-6,8,10H2,1-4H3/b11-9+,12-7+
InChIKeyVLYNORMYTBBNBG-DMXQEXBGSA-N
XLogP2.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cerium;1-methoxy-3-propylsulfanylpyrrolidine-2,5-dione
CID 160565478
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
3-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione
CID 70590841
2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
CID 161245769
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-(3-methoxyphenyl)-3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2982376
N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 7371917
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate?
The IUPAC name of [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate (CID 142195846) is [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate.
What is the SMILES notation for [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate?
The canonical SMILES for [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate is C/C=C(\C=C(/CC)N1C(=O)CC(SCCC)C1=O)OS(=O)(=O)OC.
What is the InChIKey of [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate?
The InChIKey is VLYNORMYTBBNBG-DMXQEXBGSA-N. The full InChI is InChI=1S/C15H23NO6S2/c1-5-8-23-13-10-14(17)16(15(13)18)11(6-2)9-12(7-3)22-24(19,20)21-4/h7,9,13H,5-6,8,10H2,1-4H3/b11-9+,12-7+.
What are the key properties of [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate?
[(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate has a molecular weight of 377.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)hepta-2,4-dien-3-yl] methyl sulfate is sourced from PubChem (CID 142195846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).