2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid

C12H20O5S — CID 123131586

IUPAC2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid
SMILESCSCCCCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyUKHZBTWECWUVPH-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.04
Rot. Bonds11

About 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid

2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid (PubChem CID 123131586) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid
PubChem CID123131586
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid
SMILESCSCCCCCCCC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyUKHZBTWECWUVPH-UHFFFAOYSA-N
XLogP2.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.04
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-(7-methylsulfanylheptyl)-3-oxobutanedioic acid?
The IUPAC name of 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid (CID 123131586) is 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid.
What is the SMILES notation for 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid?
The canonical SMILES for 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid is CSCCCCCCCC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid?
The InChIKey is UKHZBTWECWUVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid?
2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid has a molecular weight of 276.35 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylsulfanylheptyl)-3-oxobutanedioic acid is sourced from PubChem (CID 123131586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).