2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid

C9H14O5S — CID 123131519

IUPAC2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid
SMILESCSCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyXXJZWLKRFPCKLB-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.87
Rot. Bonds8

About 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid

2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid (PubChem CID 123131519) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid
PubChem CID123131519
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid
SMILESCSCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyXXJZWLKRFPCKLB-UHFFFAOYSA-N
XLogP0.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.87
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-(4'-Methylthio)butylmalic acid
CID 44237182
3-(4'-Methylthio)butylmalate
CID 44237164
2-(4'-Methylthio)butylmalate
CID 44237181
(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid
CID 163009739
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-(4'-Methylthio) butylmalic acid
CID 170838300
2-(2-Methylsulfanylethyl)-3-oxobutanedioic acid
CID 123131526
2-(3-Methylsulfanylpropyl)-3-oxobutanedioic acid
CID 123131564

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid (CID 123131519) is 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid is CSCCCCC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid?
The InChIKey is XXJZWLKRFPCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid?
2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid has a molecular weight of 234.27 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbutyl)-3-oxobutanedioic acid is sourced from PubChem (CID 123131519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).