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

C11H12OS — CID 105110985

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCc2sccc21
InChIInChI=1S/C11H12OS/c1-2-10(12)8-4-3-5-11-9(8)6-7-13-11/h2,6-8H,1,3-5H2
InChIKeyDXFLWISUMNSMCI-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.92
Rot. Bonds2

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

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one (PubChem CID 105110985) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
PubChem CID105110985
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCc2sccc21
InChIInChI=1S/C11H12OS/c1-2-10(12)8-4-3-5-11-9(8)6-7-13-11/h2,6-8H,1,3-5H2
InChIKeyDXFLWISUMNSMCI-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.92
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
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
(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
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
(1-methylpyrazol-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 103133709

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one (CID 105110985) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one is C=CC(=O)C1CCCc2sccc21.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
The InChIKey is DXFLWISUMNSMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-10(12)8-4-3-5-11-9(8)6-7-13-11/h2,6-8H,1,3-5H2.
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one?
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one has a molecular weight of 192.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one is sourced from PubChem (CID 105110985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).