1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione

C12H22N2O3S — CID 145224320

IUPAC1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCSCCCC(O)NCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C12H22N2O3S/c1-9-8-11(16)14(12(9)17)6-5-13-10(15)4-3-7-18-2/h9-10,13,15H,3-8H2,1-2H3
InChIKeyVKXPXVVIQNSFMY-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.43
Rot. Bonds8

About 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione

1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 145224320) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID145224320
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCSCCCC(O)NCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C12H22N2O3S/c1-9-8-11(16)14(12(9)17)6-5-13-10(15)4-3-7-18-2/h9-10,13,15H,3-8H2,1-2H3
InChIKeyVKXPXVVIQNSFMY-UHFFFAOYSA-N
XLogP0.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione (CID 145224320) is 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione is CSCCCC(O)NCCN1C(=O)CC(C)C1=O.
What is the InChIKey of 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is VKXPXVVIQNSFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-8-11(16)14(12(9)17)6-5-13-10(15)4-3-7-18-2/h9-10,13,15H,3-8H2,1-2H3.
What are the key properties of 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 274.39 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-hydroxy-4-methylsulfanylbutyl)amino]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 145224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).