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

C12H20O4S — CID 57249438

IUPAC5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid
SMILESCC(=O)SC(C)C(=O)CC(CC(C)C)C(=O)O
InChIInChI=1S/C12H20O4S/c1-7(2)5-10(12(15)16)6-11(14)8(3)17-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,15,16)
InChIKeyWHUNKCKCLGBCSU-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.36
Rot. Bonds7

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

5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 57249438) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid
PubChem CID57249438
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid
SMILESCC(=O)SC(C)C(=O)CC(CC(C)C)C(=O)O
InChIInChI=1S/C12H20O4S/c1-7(2)5-10(12(15)16)6-11(14)8(3)17-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,15,16)
InChIKeyWHUNKCKCLGBCSU-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.36
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-oxohexanoic acid?
The IUPAC name of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid (CID 57249438) is 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid.
What is the SMILES notation for 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid?
The canonical SMILES for 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid is CC(=O)SC(C)C(=O)CC(CC(C)C)C(=O)O.
What is the InChIKey of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid?
The InChIKey is WHUNKCKCLGBCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-7(2)5-10(12(15)16)6-11(14)8(3)17-9(4)13/h7-8,10H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid?
5-acetylsulfanyl-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.36, 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-oxohexanoic acid is sourced from PubChem (CID 57249438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).