2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid

C10H16O5S — CID 123131580

IUPAC2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid
SMILESCSCCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyYOBCOUZBIFVTFN-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.26
Rot. Bonds9

About 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid

2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid (PubChem CID 123131580) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid
PubChem CID123131580
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid
SMILESCSCCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyYOBCOUZBIFVTFN-UHFFFAOYSA-N
XLogP1.26
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.26
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
2-(6'-Methylthio)hexylmalic acid
CID 44237241
2-(5'-Methylthio)pentylmalic acid
CID 44237334
2-(7'-Methylthio)heptylmalic acid
CID 44237390
3-(7'-Methylthio)heptylmalic acid
CID 44237173
3-(5'-Methylthio)pentylmalic acid
CID 44237179
3-(6'-Methylthio)hexylmalic acid
CID 44237340
3-(7'-Methylthio)heptylmalate
CID 44237172
3-(5'-Methylthio)pentylmalate
CID 44237178
2-(6'-Methylthio)hexylmalate
CID 44237240
2-(5'-Methylthio)pentylmalate
CID 44237333
3-[(6'-Methylthio)hexyl]malate
CID 44237339

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid (CID 123131580) is 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid is CSCCCCCC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid?
The InChIKey is YOBCOUZBIFVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid?
2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid has a molecular weight of 248.30 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanylpentyl)-3-oxobutanedioic acid is sourced from PubChem (CID 123131580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).