ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C12H10Cl2N2O3S — CID 116700233

IUPACethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C12H10Cl2N2O3S/c1-2-18-11(17)10-15-16-12(19-10)20-6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3
InChIKeyBEPXSCBGWIITSX-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.85
Rot. Bonds5

About ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700233) has the molecular formula C12H10Cl2N2O3S and a molecular weight of 333.20 g/mol. Its IUPAC name is ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700233
Molecular FormulaC12H10Cl2N2O3S
Molecular Weight333.20 g/mol
Exact Mass331.98
IUPAC Nameethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C12H10Cl2N2O3S/c1-2-18-11(17)10-15-16-12(19-10)20-6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3
InChIKeyBEPXSCBGWIITSX-UHFFFAOYSA-N
XLogP3.85
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 103037761
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydrochloride
CID 16957782
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39534012
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700233) is ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2c(Cl)cccc2Cl)o1.
What is the InChIKey of ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is BEPXSCBGWIITSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S/c1-2-18-11(17)10-15-16-12(19-10)20-6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 333.20 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).