1-(3-methylthiophen-2-yl)prop-2-en-1-one

C8H8OS — CID 83957669

IUPAC1-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1sccc1C
InChIInChI=1S/C8H8OS/c1-3-7(9)8-6(2)4-5-10-8/h3-5H,1H2,2H3
InChIKeyVESQXHOMMICVFK-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.43
Rot. Bonds2

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

1-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 83957669) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID83957669
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name1-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1sccc1C
InChIInChI=1S/C8H8OS/c1-3-7(9)8-6(2)4-5-10-8/h3-5H,1H2,2H3
InChIKeyVESQXHOMMICVFK-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

ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
[(3-methylthiophene-2-carbonyl)amino]urea
CID 63001953
N-(aminomethyl)-3-methylthiophene-2-carboxamide
CID 169257485
1-(3-methylthiophen-2-yl)ethanone;tetrachloromethane
CID 91068809
(2,5-dimethylphenyl)-(3-methylthiophen-2-yl)methanone
CID 43462518
3-methyl-N-(2-methylphenyl)thiophene-2-carboxamide
CID 8714089
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylthiophene-2-carboxamide
CID 107845769
3-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 39911816
N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide
CID 28739515
3-methyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 114618529
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methylthiophene-2-carboxamide
CID 103895410

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 83957669) is 1-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methylthiophen-2-yl)prop-2-en-1-one is C=CC(=O)c1sccc1C.
What is the InChIKey of 1-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is VESQXHOMMICVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-3-7(9)8-6(2)4-5-10-8/h3-5H,1H2,2H3.
What are the key properties of 1-(3-methylthiophen-2-yl)prop-2-en-1-one?
1-(3-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-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 83957669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).