2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

C13H11ClN4O2S2 — CID 35500339

IUPAC2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)o1
InChIInChI=1S/C13H11ClN4O2S2/c1-21-7-11-16-17-13(19-11)22-6-10-15-12(20-18-10)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
InChIKeyIOXVUKVOTZDCEB-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.93
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 35500339) has the molecular formula C13H11ClN4O2S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID35500339
Molecular FormulaC13H11ClN4O2S2
Molecular Weight354.84 g/mol
Exact Mass354.00
IUPAC Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)o1
InChIInChI=1S/C13H11ClN4O2S2/c1-21-7-11-16-17-13(19-11)22-6-10-15-12(20-18-10)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
InChIKeyIOXVUKVOTZDCEB-UHFFFAOYSA-N
XLogP3.93
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (CID 35500339) is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is CSCc1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is IOXVUKVOTZDCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S2/c1-21-7-11-16-17-13(19-11)22-6-10-15-12(20-18-10)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 354.84 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 35500339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).