1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one

C13H14OS — CID 130171272

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H14OS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h3-6,13H,1,7-8H2,2H3
InChIKeyRAVCQPGEEWQIMY-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.24
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one

1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one (PubChem CID 130171272) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one
PubChem CID130171272
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H14OS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h3-6,13H,1,7-8H2,2H3
InChIKeyRAVCQPGEEWQIMY-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1-benzothiophene-2-carboxylate
CID 74756271
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 130171276
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 43500635
cyclopropyl(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 130171257
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-(2-aminophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79207464

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one (CID 130171272) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one?
The InChIKey is RAVCQPGEEWQIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h3-6,13H,1,7-8H2,2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one?
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 130171272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).