2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide

C13H20INO3S — CID 155374910

IUPAC2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide
SMILESCSC1CC(=O)N(C(C)(C)CC(C)(C)C(=O)I)C1=O
InChIInChI=1S/C13H20INO3S/c1-12(2,11(14)18)7-13(3,4)15-9(16)6-8(19-5)10(15)17/h8H,6-7H2,1-5H3
InChIKeyLZFSQUCMWLDNEI-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.63
Rot. Bonds5

About 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide

2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide (PubChem CID 155374910) has the molecular formula C13H20INO3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide
PubChem CID155374910
Molecular FormulaC13H20INO3S
Molecular Weight397.28 g/mol
Exact Mass397.02
IUPAC Name2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide
SMILESCSC1CC(=O)N(C(C)(C)CC(C)(C)C(=O)I)C1=O
InChIInChI=1S/C13H20INO3S/c1-12(2,11(14)18)7-13(3,4)15-9(16)6-8(19-5)10(15)17/h8H,6-7H2,1-5H3
InChIKeyLZFSQUCMWLDNEI-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2,2,4-trimethylpentanoyl iodide
CID 156889459
3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 143369174
4-[3-(2-hydrazinyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 143938618
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
1-tert-butyl-3-(methylsulfanylmethylsulfanyl)pyrrolidine-2,5-dione
CID 139436846
3-hexyl-1-(2,4,4-trimethyl-5-oxohexan-2-yl)pyrrolidine-2,5-dione
CID 134506977
1-chloro-3-methylsulfanylpyrrolidine-2,5-dione
CID 142806162
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 139393627
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
CID 71127217

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide?
The IUPAC name of 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide (CID 155374910) is 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide.
What is the SMILES notation for 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide?
The canonical SMILES for 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide is CSC1CC(=O)N(C(C)(C)CC(C)(C)C(=O)I)C1=O.
What is the InChIKey of 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide?
The InChIKey is LZFSQUCMWLDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO3S/c1-12(2,11(14)18)7-13(3,4)15-9(16)6-8(19-5)10(15)17/h8H,6-7H2,1-5H3.
What are the key properties of 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide?
2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide has a molecular weight of 397.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide is sourced from PubChem (CID 155374910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).