2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole

C11H9Cl3N2OS — CID 56968380

IUPAC2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H9Cl3N2OS/c12-3-4-18-11-16-15-10(17-11)5-7-1-2-8(13)6-9(7)14/h1-2,6H,3-5H2
InChIKeyCVNCKGWSWAXZKO-UHFFFAOYSA-N
MW323.63 g/mol
LogP4.30
Rot. Bonds5

About 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole

2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 56968380) has the molecular formula C11H9Cl3N2OS and a molecular weight of 323.63 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID56968380
Molecular FormulaC11H9Cl3N2OS
Molecular Weight323.63 g/mol
Exact Mass321.95
IUPAC Name2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H9Cl3N2OS/c12-3-4-18-11-16-15-10(17-11)5-7-1-2-8(13)6-9(7)14/h1-2,6H,3-5H2
InChIKeyCVNCKGWSWAXZKO-UHFFFAOYSA-N
XLogP4.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 92531410
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
CID 3135926
2,6-ditert-butyl-4-[2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]phenol
CID 21234535
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663339
(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 937082
2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 4917426
N-benzyl-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431605
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 9399434
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39357852
2-[2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]ethanol
CID 111433038
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole (CID 56968380) is 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole is ClCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is CVNCKGWSWAXZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2OS/c12-3-4-18-11-16-15-10(17-11)5-7-1-2-8(13)6-9(7)14/h1-2,6H,3-5H2.
What are the key properties of 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 323.63 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56968380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).