5-methylsulfanyl-2-oxopentanoic acid

C6H10O3S — CID 22266652

IUPAC5-methylsulfanyl-2-oxopentanoic acid
SMILESCSCCCC(=O)C(=O)O
InChIInChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyMPJMAJLPWRBNBU-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.78
Rot. Bonds5

About 5-methylsulfanyl-2-oxopentanoic acid

5-methylsulfanyl-2-oxopentanoic acid (PubChem CID 22266652) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 5-methylsulfanyl-2-oxopentanoic acid.

Molecular Properties

Compound Name5-methylsulfanyl-2-oxopentanoic acid
PubChem CID22266652
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name5-methylsulfanyl-2-oxopentanoic acid
SMILESCSCCCC(=O)C(=O)O
InChIInChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyMPJMAJLPWRBNBU-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-oxopentanoic acid?
The IUPAC name of 5-methylsulfanyl-2-oxopentanoic acid (CID 22266652) is 5-methylsulfanyl-2-oxopentanoic acid.
What is the SMILES notation for 5-methylsulfanyl-2-oxopentanoic acid?
The canonical SMILES for 5-methylsulfanyl-2-oxopentanoic acid is CSCCCC(=O)C(=O)O.
What is the InChIKey of 5-methylsulfanyl-2-oxopentanoic acid?
The InChIKey is MPJMAJLPWRBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 5-methylsulfanyl-2-oxopentanoic acid?
5-methylsulfanyl-2-oxopentanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-oxopentanoic acid is sourced from PubChem (CID 22266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).