4-oxo-2-(sulfanylmethyl)pentanoic acid

C6H10O3S — CID 58158899

IUPAC4-oxo-2-(sulfanylmethyl)pentanoic acid
SMILESCC(=O)CC(CS)C(=O)O
InChIInChI=1S/C6H10O3S/c1-4(7)2-5(3-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)
InChIKeyYRIDYUPNRRJJED-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.60
Rot. Bonds4

About 4-oxo-2-(sulfanylmethyl)pentanoic acid

4-oxo-2-(sulfanylmethyl)pentanoic acid (PubChem CID 58158899) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-oxo-2-(sulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name4-oxo-2-(sulfanylmethyl)pentanoic acid
PubChem CID58158899
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-oxo-2-(sulfanylmethyl)pentanoic acid
SMILESCC(=O)CC(CS)C(=O)O
InChIInChI=1S/C6H10O3S/c1-4(7)2-5(3-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)
InChIKeyYRIDYUPNRRJJED-UHFFFAOYSA-N
XLogP0.60
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alpha-Methyllevulinic Acid
CID 225902
2-(Mercaptomethyl)-4-methylpentanoic acid
CID 195524
2-Mercapto-4-Methylpentanoic Acid
CID 13633258
2-(Thiomethylene)-4-Methylpentanoic Acid
CID 17754166
5-Mercaptolevulinic acid
CID 53313333
(2S)-2-Methyl-4-oxopentanoic acid
CID 10942448
(Thiomethyl)pentanoic acid
CID 58234350
2-Mercapto-3-methylpentanoic acid
CID 76225869
(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid
CID 134823861
(2S)-4-oxo-2-sulfanylpentanoic acid
CID 134823862
(2S)-4-Methyl-2-sulfanylpentanoic acid
CID 13633259
(2R)-4-methyl-2-sulfanylpentanoic acid
CID 13633260

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(sulfanylmethyl)pentanoic acid?
The IUPAC name of 4-oxo-2-(sulfanylmethyl)pentanoic acid (CID 58158899) is 4-oxo-2-(sulfanylmethyl)pentanoic acid.
What is the SMILES notation for 4-oxo-2-(sulfanylmethyl)pentanoic acid?
The canonical SMILES for 4-oxo-2-(sulfanylmethyl)pentanoic acid is CC(=O)CC(CS)C(=O)O.
What is the InChIKey of 4-oxo-2-(sulfanylmethyl)pentanoic acid?
The InChIKey is YRIDYUPNRRJJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-4(7)2-5(3-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-oxo-2-(sulfanylmethyl)pentanoic acid?
4-oxo-2-(sulfanylmethyl)pentanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(sulfanylmethyl)pentanoic acid is sourced from PubChem (CID 58158899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).