2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone

C12H12ClFOS — CID 103052592

IUPAC2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1cc(Cl)ccc1F)C1CCSC1
InChIInChI=1S/C12H12ClFOS/c13-10-1-2-11(14)9(5-10)6-12(15)8-3-4-16-7-8/h1-2,5,8H,3-4,6-7H2
InChIKeyXZNVSXFUPCUJRV-UHFFFAOYSA-N
MW258.74 g/mol
LogP3.34
Rot. Bonds3

About 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone

2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone (PubChem CID 103052592) has the molecular formula C12H12ClFOS and a molecular weight of 258.74 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone
PubChem CID103052592
Molecular FormulaC12H12ClFOS
Molecular Weight258.74 g/mol
Exact Mass258.03
IUPAC Name2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1cc(Cl)ccc1F)C1CCSC1
InChIInChI=1S/C12H12ClFOS/c13-10-1-2-11(14)9(5-10)6-12(15)8-3-4-16-7-8/h1-2,5,8H,3-4,6-7H2
InChIKeyXZNVSXFUPCUJRV-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105102479
2-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088412
2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 103047938
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105078111
2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105135754
2-(4-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 114853673
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
1-cyclobutyl-2-(2,5-dichlorophenyl)ethanone
CID 65321510
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
2-(4-chloro-2-fluorophenyl)-1-piperidin-4-ylethanone
CID 114863179
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052402

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone (CID 103052592) is 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone is O=C(Cc1cc(Cl)ccc1F)C1CCSC1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone?
The InChIKey is XZNVSXFUPCUJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFOS/c13-10-1-2-11(14)9(5-10)6-12(15)8-3-4-16-7-8/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone?
2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone has a molecular weight of 258.74 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 103052592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).