1-(4-methylthiophen-2-yl)prop-2-en-1-one

C8H8OS — CID 59450303

IUPAC1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)cs1
InChIInChI=1S/C8H8OS/c1-3-7(9)8-4-6(2)5-10-8/h3-5H,1H2,2H3
InChIKeyUAARIHXWLJJONY-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.43
Rot. Bonds2

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

1-(4-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 59450303) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 1-(4-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID59450303
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)cs1
InChIInChI=1S/C8H8OS/c1-3-7(9)8-4-6(2)5-10-8/h3-5H,1H2,2H3
InChIKeyUAARIHXWLJJONY-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.43
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-methylthiophene-2-carbonyl) 4-methylthiophene-2-carboperoxoate
CID 24974935
(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone
CID 101434742
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 87118334
amino 4-methylthiophene-2-carboxylate
CID 175241543
3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 69053115
(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155517602
4-methyl-2-(3-methylbut-1-en-2-yl)thiophene
CID 126628471
2-[methyl-(4-methylthiophene-2-carbonyl)amino]propanoic acid
CID 110836780
2-(4-methylthiophene-2-carbonyl)propanedinitrile
CID 130992381
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625
N-(2-chloroprop-2-enyl)-4-methylthiophene-2-carboxamide
CID 130835210
(3-methyl-1,2-thiazol-5-yl)-(4-methylthiophen-2-yl)methanone
CID 130719213

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-methylthiophen-2-yl)prop-2-en-1-one (CID 59450303) is 1-(4-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methylthiophen-2-yl)prop-2-en-1-one is C=CC(=O)c1cc(C)cs1.
What is the InChIKey of 1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is UAARIHXWLJJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-3-7(9)8-4-6(2)5-10-8/h3-5H,1H2,2H3.
What are the key properties of 1-(4-methylthiophen-2-yl)prop-2-en-1-one?
1-(4-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 152.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 59450303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).