methyl 3-oxo-4-phenylsulfanylbutanoate

C11H12O3S — CID 10911194

IUPACmethyl 3-oxo-4-phenylsulfanylbutanoate
SMILESCOC(=O)CC(=O)CSc1ccccc1
InChIInChI=1S/C11H12O3S/c1-14-11(13)7-9(12)8-15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyGIQSGEUUVDGCFZ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.91
Rot. Bonds5

About methyl 3-oxo-4-phenylsulfanylbutanoate

methyl 3-oxo-4-phenylsulfanylbutanoate (PubChem CID 10911194) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 3-oxo-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-phenylsulfanylbutanoate
PubChem CID10911194
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl 3-oxo-4-phenylsulfanylbutanoate
SMILESCOC(=O)CC(=O)CSc1ccccc1
InChIInChI=1S/C11H12O3S/c1-14-11(13)7-9(12)8-15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyGIQSGEUUVDGCFZ-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-phenylsulfanylbutanoate?
The IUPAC name of methyl 3-oxo-4-phenylsulfanylbutanoate (CID 10911194) is methyl 3-oxo-4-phenylsulfanylbutanoate.
What is the SMILES notation for methyl 3-oxo-4-phenylsulfanylbutanoate?
The canonical SMILES for methyl 3-oxo-4-phenylsulfanylbutanoate is COC(=O)CC(=O)CSc1ccccc1.
What is the InChIKey of methyl 3-oxo-4-phenylsulfanylbutanoate?
The InChIKey is GIQSGEUUVDGCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-11(13)7-9(12)8-15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of methyl 3-oxo-4-phenylsulfanylbutanoate?
methyl 3-oxo-4-phenylsulfanylbutanoate has a molecular weight of 224.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-phenylsulfanylbutanoate is sourced from PubChem (CID 10911194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).