2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole

C16H13ClN2OS2 — CID 141463341

IUPAC2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(SCc2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C16H13ClN2OS2/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyISBGDHZVLMWLQY-UHFFFAOYSA-N
MW348.88 g/mol
LogP5.31
Rot. Bonds6

About 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 141463341) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID141463341
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESClc1ccc(SCc2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C16H13ClN2OS2/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyISBGDHZVLMWLQY-UHFFFAOYSA-N
XLogP5.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.88
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8903014
2-Benzylsulfanyl-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463332
2-[(4-Chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463333
2-(4-chlorophenyl)sulfanyl-5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
CID 141479191
2-[(4-Chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 141517469
2-[(4-Chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 141517475
2-[(4-Chlorophenyl)sulfonylmethyl]-5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazole
CID 141519778
2-[(2-Chlorobenzyl)thio]-5-methyl-1,3,4-oxadiazole
CID 21215159
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 47132217
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 52542751
2-[(4-Chlorobenzyl)sulfanyl]-5-ethyl-1,3,4-oxadiazole
CID 8708214
2-[(2-Chlorophenyl)methylsulfanyl]-5-ethyl-1,3,4-oxadiazole
CID 21215162

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole (CID 141463341) is 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole is Clc1ccc(SCc2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is ISBGDHZVLMWLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(20-15)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 348.88 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 141463341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).