(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one

C20H16O3S2 — CID 46934235

IUPAC(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2cccs2)c2ccccc2)cc1
InChIInChI=1S/C20H16O3S2/c1-25(22,23)18-11-9-16(10-12-18)20(21)19(14-17-8-5-13-24-17)15-6-3-2-4-7-15/h2-14H,1H3/b19-14+
InChIKeyAKODJYWXZQXLMX-XMHGGMMESA-N
MW368.48 g/mol
LogP4.58
Rot. Bonds5

About (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 46934235) has the molecular formula C20H16O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID46934235
Molecular FormulaC20H16O3S2
Molecular Weight368.48 g/mol
Exact Mass368.05
IUPAC Name(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2cccs2)c2ccccc2)cc1
InChIInChI=1S/C20H16O3S2/c1-25(22,23)18-11-9-16(10-12-18)20(21)19(14-17-8-5-13-24-17)15-6-3-2-4-7-15/h2-14H,1H3/b19-14+
InChIKeyAKODJYWXZQXLMX-XMHGGMMESA-N
XLogP4.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one (CID 46934235) is (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C(=C/c2cccs2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is AKODJYWXZQXLMX-XMHGGMMESA-N. The full InChI is InChI=1S/C20H16O3S2/c1-25(22,23)18-11-9-16(10-12-18)20(21)19(14-17-8-5-13-24-17)15-6-3-2-4-7-15/h2-14H,1H3/b19-14+.
What are the key properties of (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 368.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 46934235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).