methyl 3-oxo-5-phenylsulfanylpentanoate

C12H14O3S — CID 12764772

IUPACmethyl 3-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)CC(=O)CCSc1ccccc1
InChIInChI=1S/C12H14O3S/c1-15-12(14)9-10(13)7-8-16-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyLQQVPQYWELNQJT-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.30
Rot. Bonds6

About methyl 3-oxo-5-phenylsulfanylpentanoate

methyl 3-oxo-5-phenylsulfanylpentanoate (PubChem CID 12764772) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 3-oxo-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-phenylsulfanylpentanoate
PubChem CID12764772
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 3-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)CC(=O)CCSc1ccccc1
InChIInChI=1S/C12H14O3S/c1-15-12(14)9-10(13)7-8-16-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyLQQVPQYWELNQJT-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.30
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-5-phenylsulfanylpentanoate?
The IUPAC name of methyl 3-oxo-5-phenylsulfanylpentanoate (CID 12764772) is methyl 3-oxo-5-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 3-oxo-5-phenylsulfanylpentanoate?
The canonical SMILES for methyl 3-oxo-5-phenylsulfanylpentanoate is COC(=O)CC(=O)CCSc1ccccc1.
What is the InChIKey of methyl 3-oxo-5-phenylsulfanylpentanoate?
The InChIKey is LQQVPQYWELNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-15-12(14)9-10(13)7-8-16-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of methyl 3-oxo-5-phenylsulfanylpentanoate?
methyl 3-oxo-5-phenylsulfanylpentanoate has a molecular weight of 238.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-phenylsulfanylpentanoate is sourced from PubChem (CID 12764772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).