3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione

C17H30N2O3S — CID 20760730

IUPAC3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione
SMILESCC(=O)CCCCCN1C(=O)CC(SCCCCN(C)C)C1=O
InChIInChI=1S/C17H30N2O3S/c1-14(20)9-5-4-6-11-19-16(21)13-15(17(19)22)23-12-8-7-10-18(2)3/h15H,4-13H2,1-3H3
InChIKeySDYYYJHKDVOSPP-UHFFFAOYSA-N
MW342.51 g/mol
LogP2.34
Rot. Bonds12

About 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione

3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione (PubChem CID 20760730) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione
PubChem CID20760730
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Name3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione
SMILESCC(=O)CCCCCN1C(=O)CC(SCCCCN(C)C)C1=O
InChIInChI=1S/C17H30N2O3S/c1-14(20)9-5-4-6-11-19-16(21)13-15(17(19)22)23-12-8-7-10-18(2)3/h15H,4-13H2,1-3H3
InChIKeySDYYYJHKDVOSPP-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-oxobutyl)pyrrolidine-2,5-dione;nonane
CID 163644710
6-[3-[1,2-Bis(sulfanyl)pentan-3-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 132159825
6-[2,5-Dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
CID 144702361
6-[2,5-Dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
CID 144702364
1-(5-Heptylsulfanylpentyl)pyrrolidin-2-one
CID 14625938
1-(4-Heptylsulfanylbutyl)-5-methylpyrrolidin-2-one
CID 14625995
4,8-Dimethyl-2-(2-oxobutyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 18738817
4,8-Dimethyl-2-(2-oxopentyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 18738818
3-Ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805536
3-Ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
1-(3-Octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
CID 21259937
1-(3-Dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
CID 21260024

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione (CID 20760730) is 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione is CC(=O)CCCCCN1C(=O)CC(SCCCCN(C)C)C1=O.
What is the InChIKey of 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
The InChIKey is SDYYYJHKDVOSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-14(20)9-5-4-6-11-19-16(21)13-15(17(19)22)23-12-8-7-10-18(2)3/h15H,4-13H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione?
3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione has a molecular weight of 342.51 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 20760730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).