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

C11H11ClN2OS2 — CID 141463347

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C11H11ClN2OS2/c1-16-11-14-13-10(15-11)7-17-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyHJUGQXYRBXEENP-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.88
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 141463347) has the molecular formula C11H11ClN2OS2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID141463347
Molecular FormulaC11H11ClN2OS2
Molecular Weight286.81 g/mol
Exact Mass286.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C11H11ClN2OS2/c1-16-11-14-13-10(15-11)7-17-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyHJUGQXYRBXEENP-UHFFFAOYSA-N
XLogP3.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chlorobenzyl 5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl sulfide
CID 5913783
2-Benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethanamine
CID 938131
2-((2-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234038
2-((4-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234042
2-((3-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 52142401
2-[(2,4-Dichlorobenzyl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 1080103
2-[(2,6-Dichlorophenyl)methylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole
CID 71863496
2-[(4-Chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215133
2-[(2-Chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215195
2-(((2-Chlorophenyl)methyl)thio)-5-propyl-1,3,4-oxadiazole
CID 189983
2-[(4-Chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 141463347) is 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is HJUGQXYRBXEENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS2/c1-16-11-14-13-10(15-11)7-17-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 286.81 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 141463347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).