1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione

C19H35NO3S — CID 142322327

IUPAC1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione
SMILESCCC(CC)SC1CC(=O)N(CCC(C)(C)OCCC(C)C)C1=O
InChIInChI=1S/C19H35NO3S/c1-7-15(8-2)24-16-13-17(21)20(18(16)22)11-10-19(5,6)23-12-9-14(3)4/h14-16H,7-13H2,1-6H3
InChIKeyPKAVZQRCRGRVOQ-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.27
Rot. Bonds11

About 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione

1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 142322327) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione
PubChem CID142322327
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC Name1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione
SMILESCCC(CC)SC1CC(=O)N(CCC(C)(C)OCCC(C)C)C1=O
InChIInChI=1S/C19H35NO3S/c1-7-15(8-2)24-16-13-17(21)20(18(16)22)11-10-19(5,6)23-12-9-14(3)4/h14-16H,7-13H2,1-6H3
InChIKeyPKAVZQRCRGRVOQ-UHFFFAOYSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione (CID 142322327) is 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione is CCC(CC)SC1CC(=O)N(CCC(C)(C)OCCC(C)C)C1=O.
What is the InChIKey of 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is PKAVZQRCRGRVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3S/c1-7-15(8-2)24-16-13-17(21)20(18(16)22)11-10-19(5,6)23-12-9-14(3)4/h14-16H,7-13H2,1-6H3.
What are the key properties of 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione?
1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 357.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(3-methylbutoxy)butyl]-3-pentan-3-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 142322327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).