acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene

C18H28N2O4S3 — CID 143475351

IUPACacetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene
SMILESC#C.C/C=C\CC.C/N=C/SSCCCSC1CC(=O)N(OC(C)=O)C1=O
InChIInChI=1S/C11H16N2O4S3.C5H10.C2H2/c1-8(14)17-13-10(15)6-9(11(13)16)18-4-3-5-19-20-7-12-2;1-3-5-4-2;1-2/h7,9H,3-6H2,1-2H3;3,5H,4H2,1-2H3;1-2H/b12-7+;5-3-;
InChIKeyKMNNPGKLXRWMBK-XZGCOSEUSA-N
MW432.63 g/mol
LogP3.98
Rot. Bonds9

About acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene

acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene (PubChem CID 143475351) has the molecular formula C18H28N2O4S3 and a molecular weight of 432.63 g/mol. Its IUPAC name is acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene.

Molecular Properties

Compound Nameacetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene
PubChem CID143475351
Molecular FormulaC18H28N2O4S3
Molecular Weight432.63 g/mol
Exact Mass432.12
IUPAC Nameacetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene
SMILESC#C.C/C=C\CC.C/N=C/SSCCCSC1CC(=O)N(OC(C)=O)C1=O
InChIInChI=1S/C11H16N2O4S3.C5H10.C2H2/c1-8(14)17-13-10(15)6-9(11(13)16)18-4-3-5-19-20-7-12-2;1-3-5-4-2;1-2/h7,9H,3-6H2,1-2H3;3,5H,4H2,1-2H3;1-2H/b12-7+;5-3-;
InChIKeyKMNNPGKLXRWMBK-XZGCOSEUSA-N
XLogP3.98
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(disulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;propane
CID 142806175
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
(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-(2-hydroxyethylsulfanyl)-1-octadec-9-enoylpyrrolidine-2,5-dione
CID 70590841
(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
CID 158181411
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 178057653
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537

Frequently Asked Questions

What is the IUPAC name of acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene?
The IUPAC name of acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene (CID 143475351) is acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene.
What is the SMILES notation for acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene?
The canonical SMILES for acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene is C#C.C/C=C\CC.C/N=C/SSCCCSC1CC(=O)N(OC(C)=O)C1=O.
What is the InChIKey of acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene?
The InChIKey is KMNNPGKLXRWMBK-XZGCOSEUSA-N. The full InChI is InChI=1S/C11H16N2O4S3.C5H10.C2H2/c1-8(14)17-13-10(15)6-9(11(13)16)18-4-3-5-19-20-7-12-2;1-3-5-4-2;1-2/h7,9H,3-6H2,1-2H3;3,5H,4H2,1-2H3;1-2H/b12-7+;5-3-;.
What are the key properties of acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene?
acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene has a molecular weight of 432.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[3-[3-(methyliminomethyldisulfanyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl] acetate;(Z)-pent-2-ene is sourced from PubChem (CID 143475351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).