3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione

C14H22INO3S — CID 126491665

IUPAC3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
SMILESCCC(I)SC1CC(=O)N(CCCCCC(C)=O)C1=O
InChIInChI=1S/C14H22INO3S/c1-3-12(15)20-11-9-13(18)16(14(11)19)8-6-4-5-7-10(2)17/h11-12H,3-9H2,1-2H3
InChIKeyFCWBTWHIEDJSLY-UHFFFAOYSA-N
MW411.31 g/mol
LogP3.17
Rot. Bonds9

About 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione

3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione (PubChem CID 126491665) has the molecular formula C14H22INO3S and a molecular weight of 411.31 g/mol. Its IUPAC name is 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
PubChem CID126491665
Molecular FormulaC14H22INO3S
Molecular Weight411.31 g/mol
Exact Mass411.04
IUPAC Name3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
SMILESCCC(I)SC1CC(=O)N(CCCCCC(C)=O)C1=O
InChIInChI=1S/C14H22INO3S/c1-3-12(15)20-11-9-13(18)16(14(11)19)8-6-4-5-7-10(2)17/h11-12H,3-9H2,1-2H3
InChIKeyFCWBTWHIEDJSLY-UHFFFAOYSA-N
XLogP3.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 130267117
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
1-(3,20-dioxohenicosyl)-3-methylpyrrolidine-2,5-dione
CID 58143563

Frequently Asked Questions

What is the IUPAC name of 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione (CID 126491665) is 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione is CCC(I)SC1CC(=O)N(CCCCCC(C)=O)C1=O.
What is the InChIKey of 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
The InChIKey is FCWBTWHIEDJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO3S/c1-3-12(15)20-11-9-13(18)16(14(11)19)8-6-4-5-7-10(2)17/h11-12H,3-9H2,1-2H3.
What are the key properties of 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione has a molecular weight of 411.31 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 126491665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).