1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

C16H16OS — CID 2826869

IUPAC1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C=CC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C16H16OS/c1-11-9-12(2)14(13(3)10-11)6-7-15(17)16-5-4-8-18-16/h4-10H,1-3H3
InChIKeySFFZQXNPBRCFJJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.57
Rot. Bonds3

About 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one

1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one (PubChem CID 2826869) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
PubChem CID2826869
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C=CC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C16H16OS/c1-11-9-12(2)14(13(3)10-11)6-7-15(17)16-5-4-8-18-16/h4-10H,1-3H3
InChIKeySFFZQXNPBRCFJJ-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.57
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

3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 54355288
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 14771932
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
(E)-N-hydroxy-3-[3-methyl-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11652550
(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
8-methyl-3-(3-oxo-3-thiophen-2-ylprop-1-enyl)-1H-quinolin-2-one
CID 2913982
(E)-3-(2-methoxynaphthalen-1-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 82185585

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one (CID 2826869) is 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one is Cc1cc(C)c(C=CC(=O)c2cccs2)c(C)c1.
What is the InChIKey of 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
The InChIKey is SFFZQXNPBRCFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-11-9-12(2)14(13(3)10-11)6-7-15(17)16-5-4-8-18-16/h4-10H,1-3H3.
What are the key properties of 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one?
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2826869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).