N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C15H26N2O3S — CID 158085443

IUPACN-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCSC1CC(=O)N(CCCCCC(=O)NC(C)(C)C)C1=O
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)16-12(18)8-6-5-7-9-17-13(19)10-11(21-4)14(17)20/h11H,5-10H2,1-4H3,(H,16,18)
InChIKeyVYUQVEMEPRQRBG-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.95
Rot. Bonds7

About N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 158085443) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID158085443
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC NameN-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCSC1CC(=O)N(CCCCCC(=O)NC(C)(C)C)C1=O
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)16-12(18)8-6-5-7-9-17-13(19)10-11(21-4)14(17)20/h11H,5-10H2,1-4H3,(H,16,18)
InChIKeyVYUQVEMEPRQRBG-UHFFFAOYSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The IUPAC name of N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 158085443) is N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is CSC1CC(=O)N(CCCCCC(=O)NC(C)(C)C)C1=O.
What is the InChIKey of N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The InChIKey is VYUQVEMEPRQRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2,3)16-12(18)8-6-5-7-9-17-13(19)10-11(21-4)14(17)20/h11H,5-10H2,1-4H3,(H,16,18).
What are the key properties of N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 314.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 158085443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).