S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate

C18H16O2S — CID 122191262

IUPACS-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O2S/c1-14(19)21-13-18(20)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-9+
InChIKeyFXBVSHFHWHVDMP-FMIVXFBMSA-N
MW296.39 g/mol
LogP4.22
Rot. Bonds5

About S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate

S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate (PubChem CID 122191262) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate
PubChem CID122191262
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC NameS-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O2S/c1-14(19)21-13-18(20)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-9+
InChIKeyFXBVSHFHWHVDMP-FMIVXFBMSA-N
XLogP4.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate (CID 122191262) is S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate is CC(=O)SCC(=O)/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate?
The InChIKey is FXBVSHFHWHVDMP-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16O2S/c1-14(19)21-13-18(20)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b12-9+.
What are the key properties of S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate?
S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate has a molecular weight of 296.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-2-oxo-4-(4-phenylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 122191262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).