3-[2-(4-fluorophenyl)acetyl]thian-4-one

C13H13FO2S — CID 59333708

IUPAC3-[2-(4-fluorophenyl)acetyl]thian-4-one
SMILESO=C1CCSCC1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H13FO2S/c14-10-3-1-9(2-4-10)7-13(16)11-8-17-6-5-12(11)15/h1-4,11H,5-8H2
InChIKeyXVIKXQKCJRJDBM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.26
Rot. Bonds3

About 3-[2-(4-fluorophenyl)acetyl]thian-4-one

3-[2-(4-fluorophenyl)acetyl]thian-4-one (PubChem CID 59333708) has the molecular formula C13H13FO2S and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)acetyl]thian-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)acetyl]thian-4-one
PubChem CID59333708
Molecular FormulaC13H13FO2S
Molecular Weight252.31 g/mol
Exact Mass252.06
IUPAC Name3-[2-(4-fluorophenyl)acetyl]thian-4-one
SMILESO=C1CCSCC1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H13FO2S/c14-10-3-1-9(2-4-10)7-13(16)11-8-17-6-5-12(11)15/h1-4,11H,5-8H2
InChIKeyXVIKXQKCJRJDBM-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenyl)acetyl]thian-4-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-(4-fluorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609502
2-[2-(4-fluorophenyl)acetyl]-4-(trifluoromethyl)cyclohexan-1-one
CID 59333749
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
CID 79970612
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
2-(4-fluorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572487
2-(4-fluorophenyl)-1-[(1S,2S)-2-phenylcyclopropyl]ethanone
CID 159213870
2-(4-fluorophenyl)-N-methyl-N-(4-oxocyclohexyl)acetamide
CID 79120059
2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide
CID 146074781
2-(2-chloro-4-fluorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609601
1-[1-(aminomethyl)cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 116601171
1-(4-fluorophenyl)butane-2,3-dione
CID 83696223

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)acetyl]thian-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)acetyl]thian-4-one (CID 59333708) is 3-[2-(4-fluorophenyl)acetyl]thian-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)acetyl]thian-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)acetyl]thian-4-one is O=C1CCSCC1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)acetyl]thian-4-one?
The InChIKey is XVIKXQKCJRJDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2S/c14-10-3-1-9(2-4-10)7-13(16)11-8-17-6-5-12(11)15/h1-4,11H,5-8H2.
What are the key properties of 3-[2-(4-fluorophenyl)acetyl]thian-4-one?
3-[2-(4-fluorophenyl)acetyl]thian-4-one has a molecular weight of 252.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)acetyl]thian-4-one is sourced from PubChem (CID 59333708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).