O-ethyl 5-oxo-5-phenylpentanethioate

C13H16O2S — CID 142771303

IUPACO-ethyl 5-oxo-5-phenylpentanethioate
SMILESCCOC(=S)CCCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-2-15-13(16)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyJZKMBGNILXKFHU-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.40
Rot. Bonds6

About O-ethyl 5-oxo-5-phenylpentanethioate

O-ethyl 5-oxo-5-phenylpentanethioate (PubChem CID 142771303) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is O-ethyl 5-oxo-5-phenylpentanethioate.

Molecular Properties

Compound NameO-ethyl 5-oxo-5-phenylpentanethioate
PubChem CID142771303
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameO-ethyl 5-oxo-5-phenylpentanethioate
SMILESCCOC(=S)CCCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-2-15-13(16)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyJZKMBGNILXKFHU-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
5-oxo-5-phenylpentanamide
CID 3787245
ethane;1-phenylpentan-1-one
CID 143728184
1,15-diphenylpentadecane-1,15-dione
CID 159981687
ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate
CID 2069021
1-phenylheptadecan-1-one
CID 577626
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
1-phenylbutan-1-one
CID 10315
6,6-diethoxy-1-phenylhexan-1-one
CID 141451964
1-phenylheptane-1,6-dione
CID 11333176
1,8-diphenyloctane-1,4,8-trione
CID 140639847

Frequently Asked Questions

What is the IUPAC name of O-ethyl 5-oxo-5-phenylpentanethioate?
The IUPAC name of O-ethyl 5-oxo-5-phenylpentanethioate (CID 142771303) is O-ethyl 5-oxo-5-phenylpentanethioate.
What is the SMILES notation for O-ethyl 5-oxo-5-phenylpentanethioate?
The canonical SMILES for O-ethyl 5-oxo-5-phenylpentanethioate is CCOC(=S)CCCC(=O)c1ccccc1.
What is the InChIKey of O-ethyl 5-oxo-5-phenylpentanethioate?
The InChIKey is JZKMBGNILXKFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-15-13(16)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of O-ethyl 5-oxo-5-phenylpentanethioate?
O-ethyl 5-oxo-5-phenylpentanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5-oxo-5-phenylpentanethioate is sourced from PubChem (CID 142771303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).