2-methyl-4-oxo-3-sulfanylpentanoic acid

C6H10O3S — CID 22142345

IUPAC2-methyl-4-oxo-3-sulfanylpentanoic acid
SMILESCC(=O)C(S)C(C)C(=O)O
InChIInChI=1S/C6H10O3S/c1-3(6(8)9)5(10)4(2)7/h3,5,10H,1-2H3,(H,8,9)
InChIKeyLDJNRLGOZSYWRS-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.59
Rot. Bonds3

About 2-methyl-4-oxo-3-sulfanylpentanoic acid

2-methyl-4-oxo-3-sulfanylpentanoic acid (PubChem CID 22142345) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methyl-4-oxo-3-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-3-sulfanylpentanoic acid
PubChem CID22142345
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-methyl-4-oxo-3-sulfanylpentanoic acid
SMILESCC(=O)C(S)C(C)C(=O)O
InChIInChI=1S/C6H10O3S/c1-3(6(8)9)5(10)4(2)7/h3,5,10H,1-2H3,(H,8,9)
InChIKeyLDJNRLGOZSYWRS-UHFFFAOYSA-N
XLogP0.59
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.59
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 2-methyl-4-oxo-3-sulfanylpentanoic acid?
The IUPAC name of 2-methyl-4-oxo-3-sulfanylpentanoic acid (CID 22142345) is 2-methyl-4-oxo-3-sulfanylpentanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-3-sulfanylpentanoic acid?
The canonical SMILES for 2-methyl-4-oxo-3-sulfanylpentanoic acid is CC(=O)C(S)C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-3-sulfanylpentanoic acid?
The InChIKey is LDJNRLGOZSYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3(6(8)9)5(10)4(2)7/h3,5,10H,1-2H3,(H,8,9).
What are the key properties of 2-methyl-4-oxo-3-sulfanylpentanoic acid?
2-methyl-4-oxo-3-sulfanylpentanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-3-sulfanylpentanoic acid is sourced from PubChem (CID 22142345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).