ethyl 5-oxo-5-phenylsulfanylpentanoate

C13H16O3S — CID 15064894

IUPACethyl 5-oxo-5-phenylsulfanylpentanoate
SMILESCCOC(=O)CCCC(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-16-12(14)9-6-10-13(15)17-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyJDHKOHWXTBFCMO-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.04
Rot. Bonds6

About ethyl 5-oxo-5-phenylsulfanylpentanoate

ethyl 5-oxo-5-phenylsulfanylpentanoate (PubChem CID 15064894) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl 5-oxo-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-oxo-5-phenylsulfanylpentanoate
PubChem CID15064894
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Nameethyl 5-oxo-5-phenylsulfanylpentanoate
SMILESCCOC(=O)CCCC(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-16-12(14)9-6-10-13(15)17-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyJDHKOHWXTBFCMO-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-S,8-S-diphenyl octanebis(thioate)
CID 587568
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
diethyl hexanedioate
CID 160747628
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-5-phenylsulfanylpentanoate?
The IUPAC name of ethyl 5-oxo-5-phenylsulfanylpentanoate (CID 15064894) is ethyl 5-oxo-5-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl 5-oxo-5-phenylsulfanylpentanoate?
The canonical SMILES for ethyl 5-oxo-5-phenylsulfanylpentanoate is CCOC(=O)CCCC(=O)Sc1ccccc1.
What is the InChIKey of ethyl 5-oxo-5-phenylsulfanylpentanoate?
The InChIKey is JDHKOHWXTBFCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-16-12(14)9-6-10-13(15)17-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 5-oxo-5-phenylsulfanylpentanoate?
ethyl 5-oxo-5-phenylsulfanylpentanoate has a molecular weight of 252.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-5-phenylsulfanylpentanoate is sourced from PubChem (CID 15064894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).