2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one

C12H14OS — CID 105113140

IUPAC2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCCc2sccc21
InChIInChI=1S/C12H14OS/c1-8(2)12(13)10-4-3-5-11-9(10)6-7-14-11/h6-7,10H,1,3-5H2,2H3
InChIKeyUDNGDZWYCHDAOR-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.31
Rot. Bonds2

About 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one

2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one (PubChem CID 105113140) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
PubChem CID105113140
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCCc2sccc21
InChIInChI=1S/C12H14OS/c1-8(2)12(13)10-4-3-5-11-9(10)6-7-14-11/h6-7,10H,1,3-5H2,2H3
InChIKeyUDNGDZWYCHDAOR-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.31
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

4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 103133709
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one (CID 105113140) is 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one is C=C(C)C(=O)C1CCCc2sccc21.
What is the InChIKey of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
The InChIKey is UDNGDZWYCHDAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-8(2)12(13)10-4-3-5-11-9(10)6-7-14-11/h6-7,10H,1,3-5H2,2H3.
What are the key properties of 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one is sourced from PubChem (CID 105113140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).