2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid

C9H14O5S2 — CID 140982833

IUPAC2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
SMILESCSCC(C(=O)O)C(=O)C(CSC)C(=O)O
InChIInChI=1S/C9H14O5S2/c1-15-3-5(8(11)12)7(10)6(4-16-2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyUMXKPKFVUFTTIJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.68
Rot. Bonds8

About 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid

2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid (PubChem CID 140982833) has the molecular formula C9H14O5S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid.

Molecular Properties

Compound Name2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
PubChem CID140982833
Molecular FormulaC9H14O5S2
Molecular Weight266.34 g/mol
Exact Mass266.03
IUPAC Name2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
SMILESCSCC(C(=O)O)C(=O)C(CSC)C(=O)O
InChIInChI=1S/C9H14O5S2/c1-15-3-5(8(11)12)7(10)6(4-16-2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyUMXKPKFVUFTTIJ-UHFFFAOYSA-N
XLogP0.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
2,3-bis(methylsulfanyl)propanoic acid
CID 88571784
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2-(methylsulfanylmethyl)-4-oxopentanoic acid
CID 157156436
2,4-dimethyl-1-methylsulfanylpentan-3-one
CID 59753274
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 103791005
2-(methylsulfanylmethyl)-3-phosphonobutanedioic acid
CID 21478387

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid?
The IUPAC name of 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid (CID 140982833) is 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid.
What is the SMILES notation for 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid?
The canonical SMILES for 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid is CSCC(C(=O)O)C(=O)C(CSC)C(=O)O.
What is the InChIKey of 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid?
The InChIKey is UMXKPKFVUFTTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S2/c1-15-3-5(8(11)12)7(10)6(4-16-2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid?
2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid has a molecular weight of 266.34 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid is sourced from PubChem (CID 140982833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).