1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C16H16OS — CID 131632628

IUPAC1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=Cc2ccc(C)s2)cc1
InChIInChI=1S/C16H16OS/c1-3-13-5-7-14(8-6-13)16(17)11-10-15-9-4-12(2)18-15/h4-11H,3H2,1-2H3
InChIKeyCYRDCIUDGMTPAJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.52
Rot. Bonds4

About 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 131632628) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID131632628
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=Cc2ccc(C)s2)cc1
InChIInChI=1S/C16H16OS/c1-3-13-5-7-14(8-6-13)16(17)11-10-15-9-4-12(2)18-15/h4-11H,3H2,1-2H3
InChIKeyCYRDCIUDGMTPAJ-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
CID 3813825
1-(3,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 84855212
(E)-3-(4-ethylphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555225
(Z)-1-(4-ethylphenyl)-3-[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 92858259
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 8858055
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
(E)-3-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
(E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 163409620
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 131632628) is 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)C=Cc2ccc(C)s2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is CYRDCIUDGMTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-3-13-5-7-14(8-6-13)16(17)11-10-15-9-4-12(2)18-15/h4-11H,3H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 131632628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).