4-hexylsulfanyl-2-oxobutanoic acid

C10H18O3S — CID 129110615

IUPAC4-hexylsulfanyl-2-oxobutanoic acid
SMILESCCCCCCSCCC(=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-7-14-8-6-9(11)10(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyHGIYVWJSNJDXQB-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.34
Rot. Bonds9

About 4-hexylsulfanyl-2-oxobutanoic acid

4-hexylsulfanyl-2-oxobutanoic acid (PubChem CID 129110615) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-hexylsulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name4-hexylsulfanyl-2-oxobutanoic acid
PubChem CID129110615
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name4-hexylsulfanyl-2-oxobutanoic acid
SMILESCCCCCCSCCC(=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-7-14-8-6-9(11)10(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyHGIYVWJSNJDXQB-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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3-hexadecylsulfanylpropanoyl chloride
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CID 174981458
alumane;2-oxononadecanoic acid
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4-ethylsulfanyl-2-oxobutanoic acid
CID 71359601

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfanyl-2-oxobutanoic acid?
The IUPAC name of 4-hexylsulfanyl-2-oxobutanoic acid (CID 129110615) is 4-hexylsulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 4-hexylsulfanyl-2-oxobutanoic acid?
The canonical SMILES for 4-hexylsulfanyl-2-oxobutanoic acid is CCCCCCSCCC(=O)C(=O)O.
What is the InChIKey of 4-hexylsulfanyl-2-oxobutanoic acid?
The InChIKey is HGIYVWJSNJDXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-2-3-4-5-7-14-8-6-9(11)10(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 4-hexylsulfanyl-2-oxobutanoic acid?
4-hexylsulfanyl-2-oxobutanoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 129110615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).