2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone

C12H12ClFOS — CID 105088412

IUPAC2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)C1CCSC1
InChIInChI=1S/C12H12ClFOS/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-16-7-9/h1-2,6,9H,3-5,7H2
InChIKeyJAJZGHIMMCLIER-UHFFFAOYSA-N
MW258.74 g/mol
LogP3.34
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone

2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone (PubChem CID 105088412) has the molecular formula C12H12ClFOS and a molecular weight of 258.74 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone
PubChem CID105088412
Molecular FormulaC12H12ClFOS
Molecular Weight258.74 g/mol
Exact Mass258.03
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)C1CCSC1
InChIInChI=1S/C12H12ClFOS/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-16-7-9/h1-2,6,9H,3-5,7H2
InChIKeyJAJZGHIMMCLIER-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-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone
CID 103052592
2-(2-chloro-4-fluorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609601
2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105102479
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105135754
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105078111
2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114967227
1-(2-aminocyclohexyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 116579921
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105133425

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone (CID 105088412) is 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone is O=C(Cc1ccc(F)cc1Cl)C1CCSC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone?
The InChIKey is JAJZGHIMMCLIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFOS/c13-11-6-10(14)2-1-8(11)5-12(15)9-3-4-16-7-9/h1-2,6,9H,3-5,7H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone?
2-(2-chloro-4-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-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 105088412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).