ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate

C14H18O3S — CID 15371545

IUPACethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate
SMILESCCOC(=O)CC(C)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C14H18O3S/c1-4-17-13(16)10-14(3,11(2)15)18-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyVJFLDOBKGHNHMV-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.08
Rot. Bonds6

About ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate

ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate (PubChem CID 15371545) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate
PubChem CID15371545
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate
SMILESCCOC(=O)CC(C)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C14H18O3S/c1-4-17-13(16)10-14(3,11(2)15)18-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
InChIKeyVJFLDOBKGHNHMV-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate?
The IUPAC name of ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate (CID 15371545) is ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate?
The canonical SMILES for ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate is CCOC(=O)CC(C)(Sc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate?
The InChIKey is VJFLDOBKGHNHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-17-13(16)10-14(3,11(2)15)18-12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate?
ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate has a molecular weight of 266.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-3-phenylsulfanylpentanoate is sourced from PubChem (CID 15371545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).