[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane

C12H21NO4S3 — CID 142806175

IUPAC[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
SMILESCC(=O)ON1C(=O)CC(SCCCSS)C1=O.CCC
InChIInChI=1S/C9H13NO4S3.C3H8/c1-6(11)14-10-8(12)5-7(9(10)13)16-3-2-4-17-15;1-3-2/h7,15H,2-5H2,1H3;3H2,1-2H3
InChIKeyPIZNLZKGCLORIH-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.71
Rot. Bonds6

About [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane

[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane (PubChem CID 142806175) has the molecular formula C12H21NO4S3 and a molecular weight of 339.50 g/mol. Its IUPAC name is [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane.

Molecular Properties

Compound Name[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
PubChem CID142806175
Molecular FormulaC12H21NO4S3
Molecular Weight339.50 g/mol
Exact Mass339.06
IUPAC Name[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
SMILESCC(=O)ON1C(=O)CC(SCCCSS)C1=O.CCC
InChIInChI=1S/C9H13NO4S3.C3H8/c1-6(11)14-10-8(12)5-7(9(10)13)16-3-2-4-17-15;1-3-2/h7,15H,2-5H2,1H3;3H2,1-2H3
InChIKeyPIZNLZKGCLORIH-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene
CID 143475351
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
cerium;1-methoxy-3-propylsulfanylpyrrolidine-2,5-dione
CID 160565478
butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
CID 176677310
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 178057653
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
CID 130186959

Frequently Asked Questions

What is the IUPAC name of [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane?
The IUPAC name of [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane (CID 142806175) is [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane.
What is the SMILES notation for [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane?
The canonical SMILES for [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane is CC(=O)ON1C(=O)CC(SCCCSS)C1=O.CCC.
What is the InChIKey of [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane?
The InChIKey is PIZNLZKGCLORIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S3.C3H8/c1-6(11)14-10-8(12)5-7(9(10)13)16-3-2-4-17-15;1-3-2/h7,15H,2-5H2,1H3;3H2,1-2H3.
What are the key properties of [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane?
[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane has a molecular weight of 339.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane is sourced from PubChem (CID 142806175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).