5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid

C11H18O4S — CID 15408637

IUPAC5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(=O)SCC(=O)CC(CC(C)C)C(=O)O
InChIInChI=1S/C11H18O4S/c1-7(2)4-9(11(14)15)5-10(13)6-16-8(3)12/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyPEBANMIMHQIQJZ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.97
Rot. Bonds7

About 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid

5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid (PubChem CID 15408637) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid
PubChem CID15408637
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(=O)SCC(=O)CC(CC(C)C)C(=O)O
InChIInChI=1S/C11H18O4S/c1-7(2)4-9(11(14)15)5-10(13)6-16-8(3)12/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyPEBANMIMHQIQJZ-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid?
The IUPAC name of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid (CID 15408637) is 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid.
What is the SMILES notation for 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid?
The canonical SMILES for 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid is CC(=O)SCC(=O)CC(CC(C)C)C(=O)O.
What is the InChIKey of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid?
The InChIKey is PEBANMIMHQIQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-7(2)4-9(11(14)15)5-10(13)6-16-8(3)12/h7,9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid?
5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid is sourced from PubChem (CID 15408637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).