2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid

C8H12O5S — CID 123131564

IUPAC2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid
SMILESCSCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyWRGKTDWHJSBCJR-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.48
Rot. Bonds7

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

2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid (PubChem CID 123131564) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid
PubChem CID123131564
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid
SMILESCSCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyWRGKTDWHJSBCJR-UHFFFAOYSA-N
XLogP0.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylthiopropyl)malic acid
CID 24883455
3-(3'-Methylthio)propylmalate
CID 44237292
3-(3'-Methylthio)propylmalic acid
CID 44237293
2-(3-Methylthiopropyl)malate(2-)
CID 44237319
2-[2-(Methylthio)ethyl]-3-oxobutanedioate
CID 123131525
(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
CID 162822804
3-Carboxy-7-(methylthio)-2-oxoheptanoate
CID 123131518
3-Carboxy-6-(methylsulfanyl)-2-oxohexanoate
CID 123131563
3-Carboxy-9-(methylsulfanyl)-2-oxononanoate
CID 123131572
3-Carboxy-8-(methylsulfanyl)-2-oxooctanoate
CID 123131579
3-Carboxy-10-(methylthio)-2-oxodecanoate
CID 123131585
2-Hydroxy-2-(2-methylsulfanylpropyl)butanedioic acid
CID 129830212

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid (CID 123131564) is 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid is CSCCCC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid?
The InChIKey is WRGKTDWHJSBCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid?
2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid has a molecular weight of 220.25 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)-3-oxobutanedioic acid is sourced from PubChem (CID 123131564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).