4-ethylsulfanyl-2-oxobutanoic acid

C6H10O3S — CID 71359601

IUPAC4-ethylsulfanyl-2-oxobutanoic acid
SMILESCCSCCC(=O)C(=O)O
InChIInChI=1S/C6H10O3S/c1-2-10-4-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyNGPOXPZQRGMRIZ-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.78
Rot. Bonds5

About 4-ethylsulfanyl-2-oxobutanoic acid

4-ethylsulfanyl-2-oxobutanoic acid (PubChem CID 71359601) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-oxobutanoic acid
PubChem CID71359601
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-ethylsulfanyl-2-oxobutanoic acid
SMILESCCSCCC(=O)C(=O)O
InChIInChI=1S/C6H10O3S/c1-2-10-4-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyNGPOXPZQRGMRIZ-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.78
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

4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
2-oxopentanoic acid;dihydrochloride
CID 143025577
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
2-oxobutanoic acid;hydrate
CID 87187128
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
2-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119
5-ethylsulfanyl-2-methylpent-2-enoic acid
CID 57201465
4-ethylsulfanyl-1-phenylbutan-2-one
CID 12530333
copper;2-oxohexanoic acid
CID 88811226
2,5-dioxoheptanoic acid
CID 18004594

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-oxobutanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-oxobutanoic acid (CID 71359601) is 4-ethylsulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-oxobutanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-oxobutanoic acid is CCSCCC(=O)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-oxobutanoic acid?
The InChIKey is NGPOXPZQRGMRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-2-10-4-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 4-ethylsulfanyl-2-oxobutanoic acid?
4-ethylsulfanyl-2-oxobutanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 71359601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).