6-acetylsulfanylhexanoic acid

C8H14O3S — CID 4604910

IUPAC6-acetylsulfanylhexanoic acid
SMILESCC(=O)SCCCCCC(=O)O
InChIInChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyPIFIISOIFYMVLS-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.91
Rot. Bonds6

About 6-acetylsulfanylhexanoic acid

6-acetylsulfanylhexanoic acid (PubChem CID 4604910) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 6-acetylsulfanylhexanoic acid.

Molecular Properties

Compound Name6-acetylsulfanylhexanoic acid
PubChem CID4604910
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name6-acetylsulfanylhexanoic acid
SMILESCC(=O)SCCCCCC(=O)O
InChIInChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyPIFIISOIFYMVLS-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetylsulfanylhexanoic acid?
The IUPAC name of 6-acetylsulfanylhexanoic acid (CID 4604910) is 6-acetylsulfanylhexanoic acid.
What is the SMILES notation for 6-acetylsulfanylhexanoic acid?
The canonical SMILES for 6-acetylsulfanylhexanoic acid is CC(=O)SCCCCCC(=O)O.
What is the InChIKey of 6-acetylsulfanylhexanoic acid?
The InChIKey is PIFIISOIFYMVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 6-acetylsulfanylhexanoic acid?
6-acetylsulfanylhexanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylsulfanylhexanoic acid is sourced from PubChem (CID 4604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).