4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one

C17H16OS — CID 18969749

IUPAC4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one
SMILESCc1csc(C2=C(c3ccccc3)C(C)(C)C2=O)c1
InChIInChI=1S/C17H16OS/c1-11-9-13(19-10-11)14-15(17(2,3)16(14)18)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyUTKCIRWYIFNJPH-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.58
Rot. Bonds2

About 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one

4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one (PubChem CID 18969749) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one
PubChem CID18969749
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one
SMILESCc1csc(C2=C(c3ccccc3)C(C)(C)C2=O)c1
InChIInChI=1S/C17H16OS/c1-11-9-13(19-10-11)14-15(17(2,3)16(14)18)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyUTKCIRWYIFNJPH-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
2-Benzoylthiophene
CID 67262
3-Acetylbenzothiophene
CID 14316
3-Phenyl-1-(thien-2-yl)prop-2-en-1-one
CID 19891
(2E)-3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
CID 5702653
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
GPR52 antagonist-1
CID 156588927
2-[4-(Tert-butyl)benzoyl]-3-(2-thienyl)acrylonitrile
CID 5715389
(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2374619
2-Propen-1-one, 1-phenyl-3-(thienyl)-
CID 269618
(2E)-1-(4-iodophenyl)-3-(2-thienyl)prop-2-en-1-one
CID 5812723
(E)-1-(4-iodophenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 9291174

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one (CID 18969749) is 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one is Cc1csc(C2=C(c3ccccc3)C(C)(C)C2=O)c1.
What is the InChIKey of 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one?
The InChIKey is UTKCIRWYIFNJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-11-9-13(19-10-11)14-15(17(2,3)16(14)18)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one?
4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one has a molecular weight of 268.38 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4-methylthiophen-2-yl)-3-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 18969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).