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

C12H13ClN2OS2 — CID 141463344

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
SMILESCCSc1nnc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C12H13ClN2OS2/c1-2-18-12-15-14-11(16-12)8-17-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyIONQRJBYCBNUQV-UHFFFAOYSA-N
MW300.84 g/mol
LogP4.27
Rot. Bonds6

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

2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole (PubChem CID 141463344) has the molecular formula C12H13ClN2OS2 and a molecular weight of 300.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
PubChem CID141463344
Molecular FormulaC12H13ClN2OS2
Molecular Weight300.84 g/mol
Exact Mass300.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
SMILESCCSc1nnc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C12H13ClN2OS2/c1-2-18-12-15-14-11(16-12)8-17-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyIONQRJBYCBNUQV-UHFFFAOYSA-N
XLogP4.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole with MolForge

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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-ethylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole (CID 141463344) is 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole is CCSc1nnc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
The InChIKey is IONQRJBYCBNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS2/c1-2-18-12-15-14-11(16-12)8-17-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole has a molecular weight of 300.84 g/mol, XLogP of 4.27, 6 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-ethylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 141463344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).