3-oxo-4-propylsulfanylhexanoic acid

C9H16O3S — CID 88698442

IUPAC3-oxo-4-propylsulfanylhexanoic acid
SMILESCCCSC(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H16O3S/c1-3-5-13-8(4-2)7(10)6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyLNQICPBRYJPQOD-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.95
Rot. Bonds7

About 3-oxo-4-propylsulfanylhexanoic acid

3-oxo-4-propylsulfanylhexanoic acid (PubChem CID 88698442) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-oxo-4-propylsulfanylhexanoic acid.

Molecular Properties

Compound Name3-oxo-4-propylsulfanylhexanoic acid
PubChem CID88698442
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-oxo-4-propylsulfanylhexanoic acid
SMILESCCCSC(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H16O3S/c1-3-5-13-8(4-2)7(10)6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyLNQICPBRYJPQOD-UHFFFAOYSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propylsulfanylhexanoic acid?
The IUPAC name of 3-oxo-4-propylsulfanylhexanoic acid (CID 88698442) is 3-oxo-4-propylsulfanylhexanoic acid.
What is the SMILES notation for 3-oxo-4-propylsulfanylhexanoic acid?
The canonical SMILES for 3-oxo-4-propylsulfanylhexanoic acid is CCCSC(CC)C(=O)CC(=O)O.
What is the InChIKey of 3-oxo-4-propylsulfanylhexanoic acid?
The InChIKey is LNQICPBRYJPQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-5-13-8(4-2)7(10)6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-oxo-4-propylsulfanylhexanoic acid?
3-oxo-4-propylsulfanylhexanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propylsulfanylhexanoic acid is sourced from PubChem (CID 88698442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).