2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid

C9H14O5S — CID 21262217

IUPAC2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCCC(SC(C)=O)C(=O)O
InChIInChI=1S/C9H14O5S/c1-6(10)15-7(9(12)13)4-3-5-8(11)14-2/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyOZOJSDHFXVNCGF-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.06
Rot. Bonds6

About 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid

2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid (PubChem CID 21262217) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid
PubChem CID21262217
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCCC(SC(C)=O)C(=O)O
InChIInChI=1S/C9H14O5S/c1-6(10)15-7(9(12)13)4-3-5-8(11)14-2/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyOZOJSDHFXVNCGF-UHFFFAOYSA-N
XLogP1.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid?
The IUPAC name of 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid (CID 21262217) is 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid?
The canonical SMILES for 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid is COC(=O)CCCC(SC(C)=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid?
The InChIKey is OZOJSDHFXVNCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-6(10)15-7(9(12)13)4-3-5-8(11)14-2/h7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid?
2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid has a molecular weight of 234.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-6-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 21262217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).