O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate

C16H16O2S — CID 90725185

IUPACO-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate
SMILESCC(=S)OCC(=O)C=CC=CC=Cc1ccccc1
InChIInChI=1S/C16H16O2S/c1-14(19)18-13-16(17)12-8-3-2-5-9-15-10-6-4-7-11-15/h2-12H,13H2,1H3
InChIKeyOIKKCHPUDAWXSP-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.75
Rot. Bonds6

About O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate

O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate (PubChem CID 90725185) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate.

Molecular Properties

Compound NameO-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate
PubChem CID90725185
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC NameO-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate
SMILESCC(=S)OCC(=O)C=CC=CC=Cc1ccccc1
InChIInChI=1S/C16H16O2S/c1-14(19)18-13-16(17)12-8-3-2-5-9-15-10-6-4-7-11-15/h2-12H,13H2,1H3
InChIKeyOIKKCHPUDAWXSP-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-1-phenoxy-6-phenylhexa-3,5-dien-2-one
CID 51040868
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
acetyloxymethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 22731468
(5E,7E)-8-phenylocta-1,5,7-trien-4-one
CID 100937640
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(2E,4E)-N'-methoxy-N'-methyl-5-phenylpenta-2,4-dienehydrazide
CID 125484977
N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968

Frequently Asked Questions

What is the IUPAC name of O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate?
The IUPAC name of O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate (CID 90725185) is O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate.
What is the SMILES notation for O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate?
The canonical SMILES for O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate is CC(=S)OCC(=O)C=CC=CC=Cc1ccccc1.
What is the InChIKey of O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate?
The InChIKey is OIKKCHPUDAWXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-14(19)18-13-16(17)12-8-3-2-5-9-15-10-6-4-7-11-15/h2-12H,13H2,1H3.
What are the key properties of O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate?
O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate has a molecular weight of 272.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate is sourced from PubChem (CID 90725185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).