5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one

C10H10O2S — CID 5274449

IUPAC5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESCC(=O)C1CCc2sccc2C1=O
InChIInChI=1S/C10H10O2S/c1-6(11)7-2-3-9-8(10(7)12)4-5-13-9/h4-5,7H,2-3H2,1H3
InChIKeyUOBJWEHBSJKKTA-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.08
Rot. Bonds1

About 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one

5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 5274449) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID5274449
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESCC(=O)C1CCc2sccc2C1=O
InChIInChI=1S/C10H10O2S/c1-6(11)7-2-3-9-8(10(7)12)4-5-13-9/h4-5,7H,2-3H2,1H3
InChIKeyUOBJWEHBSJKKTA-UHFFFAOYSA-N
XLogP2.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one (CID 5274449) is 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one is CC(=O)C1CCc2sccc2C1=O.
What is the InChIKey of 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is UOBJWEHBSJKKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-6(11)7-2-3-9-8(10(7)12)4-5-13-9/h4-5,7H,2-3H2,1H3.
What are the key properties of 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one?
5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 194.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 5274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).