1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one

C11H14OS — CID 115780774

IUPAC1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C11H14OS/c1-7(2)5-10(12)11-6-8(3)9(4)13-11/h5-6H,1-4H3
InChIKeyUTYIWNWRZITKFP-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.51
Rot. Bonds2

About 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one

1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one (PubChem CID 115780774) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one
PubChem CID115780774
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C11H14OS/c1-7(2)5-10(12)11-6-8(3)9(4)13-11/h5-6H,1-4H3
InChIKeyUTYIWNWRZITKFP-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one (CID 115780774) is 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(C)c(C)s1.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one?
The InChIKey is UTYIWNWRZITKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-7(2)5-10(12)11-6-8(3)9(4)13-11/h5-6H,1-4H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one?
1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one has a molecular weight of 194.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 115780774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).