S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate

C32H32O6S2 — CID 87570940

IUPACS-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate
SMILESCC(=O)SCC(=O)C=CC=CC=COc1ccccc1.CC(=O)SCC(=O)C=CC=CC=COc1ccccc1
InChIInChI=1S/2C16H16O3S/c2*1-14(17)20-13-15(18)9-5-2-3-8-12-19-16-10-6-4-7-11-16/h2*2-12H,13H2,1H3
InChIKeyVDLMLTKAAXPSIA-UHFFFAOYSA-N
MW576.74 g/mol
LogP7.08
Rot. Bonds14

About S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate

S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate (PubChem CID 87570940) has the molecular formula C32H32O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate.

Molecular Properties

Compound NameS-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate
PubChem CID87570940
Molecular FormulaC32H32O6S2
Molecular Weight576.74 g/mol
Exact Mass576.16
IUPAC NameS-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate
SMILESCC(=O)SCC(=O)C=CC=CC=COc1ccccc1.CC(=O)SCC(=O)C=CC=CC=COc1ccccc1
InChIInChI=1S/2C16H16O3S/c2*1-14(17)20-13-15(18)9-5-2-3-8-12-19-16-10-6-4-7-11-16/h2*2-12H,13H2,1H3
InChIKeyVDLMLTKAAXPSIA-UHFFFAOYSA-N
XLogP7.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one
CID 10399475
[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]benzene
CID 143684378
methyl 3-phenoxyprop-2-enoate
CID 74041310
[(1E,3Z)-4-phenoxybuta-1,3-dienyl]benzene
CID 13355038
methyl (Z)-4-phenoxybut-3-enoate
CID 5371920
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
(3E,5E)-1-phenoxy-6-phenylhexa-3,5-dien-2-one
CID 51040868
O-(2-oxo-8-phenylocta-3,5,7-trienyl) ethanethioate
CID 90725185
[(Z)-but-1-enoxy]benzene;ethane
CID 143220778
(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid
CID 86750592
phenyl 4-phenoxybut-3-eneperoxoate
CID 174707517
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
CID 14407222

Frequently Asked Questions

What is the IUPAC name of S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate?
The IUPAC name of S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate (CID 87570940) is S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate.
What is the SMILES notation for S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate?
The canonical SMILES for S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate is CC(=O)SCC(=O)C=CC=CC=COc1ccccc1.CC(=O)SCC(=O)C=CC=CC=COc1ccccc1.
What is the InChIKey of S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate?
The InChIKey is VDLMLTKAAXPSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16O3S/c2*1-14(17)20-13-15(18)9-5-2-3-8-12-19-16-10-6-4-7-11-16/h2*2-12H,13H2,1H3.
What are the key properties of S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate?
S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate has a molecular weight of 576.74 g/mol, XLogP of 7.08, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxo-8-phenoxyocta-3,5,7-trienyl) ethanethioate is sourced from PubChem (CID 87570940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).