2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

C17H9Cl2F3N2O2S — CID 155193360

IUPAC2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CSc1c(Cl)cccc1Cl)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H9Cl2F3N2O2S/c18-11-2-1-3-12(19)14(11)27-8-13(25)9-4-6-10(7-5-9)15-23-16(26-24-15)17(20,21)22/h1-7H,8H2
InChIKeyYXKQRLBROAHHMT-UHFFFAOYSA-N
MW433.24 g/mol
LogP6.04
Rot. Bonds5

About 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (PubChem CID 155193360) has the molecular formula C17H9Cl2F3N2O2S and a molecular weight of 433.24 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
PubChem CID155193360
Molecular FormulaC17H9Cl2F3N2O2S
Molecular Weight433.24 g/mol
Exact Mass431.97
IUPAC Name2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CSc1c(Cl)cccc1Cl)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H9Cl2F3N2O2S/c18-11-2-1-3-12(19)14(11)27-8-13(25)9-4-6-10(7-5-9)15-23-16(26-24-15)17(20,21)22/h1-7H,8H2
InChIKeyYXKQRLBROAHHMT-UHFFFAOYSA-N
XLogP6.04
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.24
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-thiazol-2-ylsulfanyl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155192795
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
CID 155193215
N-(3-chloro-2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 75420058
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
CID 155708509
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155192618
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
1-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-2-one
CID 155193010
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193335
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (CID 155193360) is 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is O=C(CSc1c(Cl)cccc1Cl)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The InChIKey is YXKQRLBROAHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2S/c18-11-2-1-3-12(19)14(11)27-8-13(25)9-4-6-10(7-5-9)15-23-16(26-24-15)17(20,21)22/h1-7H,8H2.
What are the key properties of 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone has a molecular weight of 433.24 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 155193360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).