2-benzylsulfanylethyl 3-oxobutanoate

C13H16O3S — CID 15665132

IUPAC2-benzylsulfanylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCSCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-11(14)9-13(15)16-7-8-17-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyLOEQAWNOPCHRRE-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.44
Rot. Bonds7

About 2-benzylsulfanylethyl 3-oxobutanoate

2-benzylsulfanylethyl 3-oxobutanoate (PubChem CID 15665132) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-benzylsulfanylethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-benzylsulfanylethyl 3-oxobutanoate
PubChem CID15665132
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-benzylsulfanylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCSCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-11(14)9-13(15)16-7-8-17-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyLOEQAWNOPCHRRE-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylethyl 3-oxobutanoate?
The IUPAC name of 2-benzylsulfanylethyl 3-oxobutanoate (CID 15665132) is 2-benzylsulfanylethyl 3-oxobutanoate.
What is the SMILES notation for 2-benzylsulfanylethyl 3-oxobutanoate?
The canonical SMILES for 2-benzylsulfanylethyl 3-oxobutanoate is CC(=O)CC(=O)OCCSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylethyl 3-oxobutanoate?
The InChIKey is LOEQAWNOPCHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-11(14)9-13(15)16-7-8-17-10-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 2-benzylsulfanylethyl 3-oxobutanoate?
2-benzylsulfanylethyl 3-oxobutanoate has a molecular weight of 252.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylethyl 3-oxobutanoate is sourced from PubChem (CID 15665132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).