1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone

C11H14O3S — CID 143343978

IUPAC1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone
SMILESC=S1(=O)CC(O)C2C=CC(C(C)=O)=CC21
InChIInChI=1S/C11H14O3S/c1-7(12)8-3-4-9-10(13)6-15(2,14)11(9)5-8/h3-5,9-11,13H,2,6H2,1H3
InChIKeyCSAIAGZOXOORMJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.15
Rot. Bonds1

About 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone

1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone (PubChem CID 143343978) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone
PubChem CID143343978
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone
SMILESC=S1(=O)CC(O)C2C=CC(C(C)=O)=CC21
InChIInChI=1S/C11H14O3S/c1-7(12)8-3-4-9-10(13)6-15(2,14)11(9)5-8/h3-5,9-11,13H,2,6H2,1H3
InChIKeyCSAIAGZOXOORMJ-UHFFFAOYSA-N
XLogP0.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone
CID 89209260
1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone
CID 10856047
1-[4-(2-aminoethyl)cyclohexa-1,5-dien-1-yl]ethanone;methanol
CID 142914676
1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
CID 112712625
1-(2-amino-1-oxido-2H-pyridin-5-yl)ethanone
CID 45082972
11,11-dioxo-4a,11a-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 126697166
1-(3-methylidenecyclohexa-1,5-dien-1-yl)ethanone
CID 91334375
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid
CID 129112069
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone (CID 143343978) is 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone is C=S1(=O)CC(O)C2C=CC(C(C)=O)=CC21.
What is the InChIKey of 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone?
The InChIKey is CSAIAGZOXOORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7(12)8-3-4-9-10(13)6-15(2,14)11(9)5-8/h3-5,9-11,13H,2,6H2,1H3.
What are the key properties of 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone?
1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone is sourced from PubChem (CID 143343978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).