3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione

C17H29NO7S — CID 159429749

IUPAC3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CCOCCOCCOCCOCCC(C)=O)C1=O
InChIInChI=1S/C17H29NO7S/c1-14(19)3-5-22-7-9-24-11-12-25-10-8-23-6-4-18-16(20)13-15(26-2)17(18)21/h15H,3-13H2,1-2H3
InChIKeyWYVWEASZURYHKX-UHFFFAOYSA-N
MW391.49 g/mol
LogP0.52
Rot. Bonds16

About 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione

3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 159429749) has the molecular formula C17H29NO7S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID159429749
Molecular FormulaC17H29NO7S
Molecular Weight391.49 g/mol
Exact Mass391.17
IUPAC Name3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CCOCCOCCOCCOCCC(C)=O)C1=O
InChIInChI=1S/C17H29NO7S/c1-14(19)3-5-22-7-9-24-11-12-25-10-8-23-6-4-18-16(20)13-15(26-2)17(18)21/h15H,3-13H2,1-2H3
InChIKeyWYVWEASZURYHKX-UHFFFAOYSA-N
XLogP0.52
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
3-methyl-1-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pyrrolidine-2,5-dione
CID 71056162
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262
N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide
CID 58545006
3-[2-[2-(ethylamino)ethoxy]ethoxy]-N-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]propanamide
CID 90126300
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 58290198
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
1-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 139443419

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione (CID 159429749) is 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione is CSC1CC(=O)N(CCOCCOCCOCCOCCC(C)=O)C1=O.
What is the InChIKey of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is WYVWEASZURYHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO7S/c1-14(19)3-5-22-7-9-24-11-12-25-10-8-23-6-4-18-16(20)13-15(26-2)17(18)21/h15H,3-13H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione?
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 391.49 g/mol, XLogP of 0.52, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159429749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).