6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid

C14H23NO4S — CID 137445981

IUPAC6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCC(C)SC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C14H23NO4S/c1-3-10(2)20-11-9-12(16)15(14(11)19)8-6-4-5-7-13(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyVDGIJESDYCVPHA-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.29
Rot. Bonds9

About 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid

6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (PubChem CID 137445981) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
PubChem CID137445981
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCC(C)SC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C14H23NO4S/c1-3-10(2)20-11-9-12(16)15(14(11)19)8-6-4-5-7-13(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyVDGIJESDYCVPHA-UHFFFAOYSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.29
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 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (CID 137445981) is 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is CCC(C)SC1CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The InChIKey is VDGIJESDYCVPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-3-10(2)20-11-9-12(16)15(14(11)19)8-6-4-5-7-13(17)18/h10-11H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 301.41 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 137445981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).