4-oxo-5-sulfanylpentanoic acid

C5H8O3S — CID 53313333

IUPAC4-oxo-5-sulfanylpentanoic acid
SMILESO=C(O)CCC(=O)CS
InChIInChI=1S/C5H8O3S/c6-4(3-9)1-2-5(7)8/h9H,1-3H2,(H,7,8)
InChIKeyLUKIIVAAFSIVSG-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.35
Rot. Bonds4

About 4-oxo-5-sulfanylpentanoic acid

4-oxo-5-sulfanylpentanoic acid (PubChem CID 53313333) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 4-oxo-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name4-oxo-5-sulfanylpentanoic acid
PubChem CID53313333
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name4-oxo-5-sulfanylpentanoic acid
SMILESO=C(O)CCC(=O)CS
InChIInChI=1S/C5H8O3S/c6-4(3-9)1-2-5(7)8/h9H,1-3H2,(H,7,8)
InChIKeyLUKIIVAAFSIVSG-UHFFFAOYSA-N
XLogP0.35
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-sulfanylpentanoic acid?
The IUPAC name of 4-oxo-5-sulfanylpentanoic acid (CID 53313333) is 4-oxo-5-sulfanylpentanoic acid.
What is the SMILES notation for 4-oxo-5-sulfanylpentanoic acid?
The canonical SMILES for 4-oxo-5-sulfanylpentanoic acid is O=C(O)CCC(=O)CS.
What is the InChIKey of 4-oxo-5-sulfanylpentanoic acid?
The InChIKey is LUKIIVAAFSIVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c6-4(3-9)1-2-5(7)8/h9H,1-3H2,(H,7,8).
What are the key properties of 4-oxo-5-sulfanylpentanoic acid?
4-oxo-5-sulfanylpentanoic acid has a molecular weight of 148.18 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-sulfanylpentanoic acid is sourced from PubChem (CID 53313333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).