2-(2-methylsulfanylethyl)-3-oxobutanedioic acid

C7H10O5S — CID 123131526

IUPAC2-(2-methylsulfanylethyl)-3-oxobutanedioic acid
SMILESCSCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyFPILONYMVKSPJW-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.09
Rot. Bonds6

About 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid

2-(2-methylsulfanylethyl)-3-oxobutanedioic acid (PubChem CID 123131526) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-3-oxobutanedioic acid
PubChem CID123131526
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name2-(2-methylsulfanylethyl)-3-oxobutanedioic acid
SMILESCSCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyFPILONYMVKSPJW-UHFFFAOYSA-N
XLogP0.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylthioethyl)malic acid
CID 24883456
2-(2-Methylthioethyl)malate(2-)
CID 25203353
2-[2-(Methylthio)ethyl]-3-oxobutanedioate
CID 123131525
(2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
CID 162822667
3-Carboxy-6-(methylsulfanyl)-2-oxohexanoate
CID 123131563
2-(4-Methylsulfanylbutyl)-3-oxobutanedioic acid
CID 123131519
2-(3-Methylsulfanylpropyl)-3-oxobutanedioic acid
CID 123131564
2-Hydroxy-2-[2-(trideuteriomethylsulfanyl)ethyl]butanedioic acid
CID 21577364
2-[2-(Methylsulfanyl)ethyl]butanedioic acid
CID 91591111
(2R)-2-(2-methylsulfanylethyl)butanedioic acid
CID 101703311
(2S)-2-(2-methylsulfanylethyl)butanedioic acid
CID 101703312

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid (CID 123131526) is 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid is CSCCC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid?
The InChIKey is FPILONYMVKSPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid?
2-(2-methylsulfanylethyl)-3-oxobutanedioic acid has a molecular weight of 206.22 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-3-oxobutanedioic acid is sourced from PubChem (CID 123131526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).