2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone

C12H12Cl2OS — CID 105102479

IUPAC2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1cc(Cl)ccc1Cl)C1CCSC1
InChIInChI=1S/C12H12Cl2OS/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
InChIKeyZSTFJVXYWKSOCL-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.86
Rot. Bonds3

About 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone

2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone (PubChem CID 105102479) has the molecular formula C12H12Cl2OS and a molecular weight of 275.20 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone
PubChem CID105102479
Molecular FormulaC12H12Cl2OS
Molecular Weight275.20 g/mol
Exact Mass274.00
IUPAC Name2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone
SMILESO=C(Cc1cc(Cl)ccc1Cl)C1CCSC1
InChIInChI=1S/C12H12Cl2OS/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
InChIKeyZSTFJVXYWKSOCL-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-fluorophenyl)-1-(thiolan-3-yl)ethanone
CID 103052592
2-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
1-cyclobutyl-2-(2,5-dichlorophenyl)ethanone
CID 65321510
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105078111
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088412
2-(2,6-difluorophenyl)-1-(thiolan-3-yl)ethanone
CID 105135754
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
1-(2-aminocyclohexyl)-2-(2,5-dichlorophenyl)ethanone
CID 116579933
1-(2-aminocyclopentyl)-2-(2,5-dichlorophenyl)ethanone
CID 116580230
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572598
2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 103047938

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone (CID 105102479) is 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone is O=C(Cc1cc(Cl)ccc1Cl)C1CCSC1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone?
The InChIKey is ZSTFJVXYWKSOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2OS/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-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone?
2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone has a molecular weight of 275.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 105102479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).