1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione

C13H21NO3S — CID 176767222

IUPAC1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CCCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3S/c1-13(2,3)10(15)6-5-7-14-11(16)8-9(18-4)12(14)17/h9H,5-8H2,1-4H3
InChIKeyDJGPBAHFRSZRCD-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.87
Rot. Bonds5

About 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione

1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 176767222) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID176767222
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CCCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C13H21NO3S/c1-13(2,3)10(15)6-5-7-14-11(16)8-9(18-4)12(14)17/h9H,5-8H2,1-4H3
InChIKeyDJGPBAHFRSZRCD-UHFFFAOYSA-N
XLogP1.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
3-hydroxy-N-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]propanamide
CID 58571174
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 140626200
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 58290198
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione (CID 176767222) is 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione is CSC1CC(=O)N(CCCC(=O)C(C)(C)C)C1=O.
What is the InChIKey of 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is DJGPBAHFRSZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(2,3)10(15)6-5-7-14-11(16)8-9(18-4)12(14)17/h9H,5-8H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione?
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 271.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 176767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).