1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone

C17H10ClF3N2O2S — CID 155193215

IUPAC1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C17H10ClF3N2O2S/c18-17(20,21)16-22-15(23-25-16)11-3-1-10(2-4-11)14(24)9-26-13-7-5-12(19)6-8-13/h1-8H,9H2
InChIKeyGSUHTSKHHVZHOX-UHFFFAOYSA-N
MW398.79 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone

1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 155193215) has the molecular formula C17H10ClF3N2O2S and a molecular weight of 398.79 g/mol. Its IUPAC name is 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID155193215
Molecular FormulaC17H10ClF3N2O2S
Molecular Weight398.79 g/mol
Exact Mass398.01
IUPAC Name1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C17H10ClF3N2O2S/c18-17(20,21)16-22-15(23-25-16)11-3-1-10(2-4-11)14(24)9-26-13-7-5-12(19)6-8-13/h1-8H,9H2
InChIKeyGSUHTSKHHVZHOX-UHFFFAOYSA-N
XLogP5.14
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193360
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
CID 155708509
2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155192795
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
CID 162514734
N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86777421
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370356
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone (CID 155193215) is 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)cc1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1.
What is the InChIKey of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is GSUHTSKHHVZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2S/c18-17(20,21)16-22-15(23-25-16)11-3-1-10(2-4-11)14(24)9-26-13-7-5-12(19)6-8-13/h1-8H,9H2.
What are the key properties of 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone?
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 398.79 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 155193215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).