2-(methylsulfanylmethyl)-4-oxopentanoic acid

C7H12O3S — CID 157156436

IUPAC2-(methylsulfanylmethyl)-4-oxopentanoic acid
SMILESCSCC(CC(C)=O)C(=O)O
InChIInChI=1S/C7H12O3S/c1-5(8)3-6(4-11-2)7(9)10/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyKKUZUMGUVDDIBU-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.03
Rot. Bonds5

About 2-(methylsulfanylmethyl)-4-oxopentanoic acid

2-(methylsulfanylmethyl)-4-oxopentanoic acid (PubChem CID 157156436) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-4-oxopentanoic acid
PubChem CID157156436
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(methylsulfanylmethyl)-4-oxopentanoic acid
SMILESCSCC(CC(C)=O)C(=O)O
InChIInChI=1S/C7H12O3S/c1-5(8)3-6(4-11-2)7(9)10/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyKKUZUMGUVDDIBU-UHFFFAOYSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(methylsulfanylmethyl)-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
4,5-dihydroxy-2-(2-oxopropyl)pentanoic acid
CID 174575032
2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
CID 140982833
2-(2-ethoxyethyl)-4-oxopentanoic acid
CID 57157218
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692053
2,3-bis(methylsulfanyl)propanoic acid
CID 88571784
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-4-oxopentanoic acid?
The IUPAC name of 2-(methylsulfanylmethyl)-4-oxopentanoic acid (CID 157156436) is 2-(methylsulfanylmethyl)-4-oxopentanoic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)-4-oxopentanoic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)-4-oxopentanoic acid is CSCC(CC(C)=O)C(=O)O.
What is the InChIKey of 2-(methylsulfanylmethyl)-4-oxopentanoic acid?
The InChIKey is KKUZUMGUVDDIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(8)3-6(4-11-2)7(9)10/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(methylsulfanylmethyl)-4-oxopentanoic acid?
2-(methylsulfanylmethyl)-4-oxopentanoic acid has a molecular weight of 176.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-4-oxopentanoic acid is sourced from PubChem (CID 157156436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).