(2S)-4-oxo-2-sulfanylpentanoic acid

C5H8O3S — CID 134823862

IUPAC(2S)-4-oxo-2-sulfanylpentanoic acid
SMILESCC(=O)C[C@H](S)C(=O)O
InChIInChI=1S/C5H8O3S/c1-3(6)2-4(9)5(7)8/h4,9H,2H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyCFJOIGBUOYEMLS-BYPYZUCNSA-N
MW148.18 g/mol
LogP0.35
Rot. Bonds3

About (2S)-4-oxo-2-sulfanylpentanoic acid

(2S)-4-oxo-2-sulfanylpentanoic acid (PubChem CID 134823862) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is (2S)-4-oxo-2-sulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-sulfanylpentanoic acid
PubChem CID134823862
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name(2S)-4-oxo-2-sulfanylpentanoic acid
SMILESCC(=O)C[C@H](S)C(=O)O
InChIInChI=1S/C5H8O3S/c1-3(6)2-4(9)5(7)8/h4,9H,2H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyCFJOIGBUOYEMLS-BYPYZUCNSA-N
XLogP0.35
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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 (2S)-4-oxo-2-sulfanylpentanoic acid?
The IUPAC name of (2S)-4-oxo-2-sulfanylpentanoic acid (CID 134823862) is (2S)-4-oxo-2-sulfanylpentanoic acid.
What is the SMILES notation for (2S)-4-oxo-2-sulfanylpentanoic acid?
The canonical SMILES for (2S)-4-oxo-2-sulfanylpentanoic acid is CC(=O)C[C@H](S)C(=O)O.
What is the InChIKey of (2S)-4-oxo-2-sulfanylpentanoic acid?
The InChIKey is CFJOIGBUOYEMLS-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3(6)2-4(9)5(7)8/h4,9H,2H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-4-oxo-2-sulfanylpentanoic acid?
(2S)-4-oxo-2-sulfanylpentanoic acid has a molecular weight of 148.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-sulfanylpentanoic acid is sourced from PubChem (CID 134823862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).