2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid

C11H18O5S — CID 123131573

IUPAC2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid
SMILESCSCCCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyPBYOKOGRHHZTHQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.65
Rot. Bonds10

About 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid

2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid (PubChem CID 123131573) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid
PubChem CID123131573
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid
SMILESCSCCCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyPBYOKOGRHHZTHQ-UHFFFAOYSA-N
XLogP1.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.65
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-(6-methylsulfanylhexyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid (CID 123131573) is 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid is CSCCCCCCC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid?
The InChIKey is PBYOKOGRHHZTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid?
2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid has a molecular weight of 262.33 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanylhexyl)-3-oxobutanedioic acid is sourced from PubChem (CID 123131573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).