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

C18H17ClN2O2S — CID 92658686

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cc(C)cc(OCc2nnc(SCc3ccccc3Cl)o2)c1
InChIInChI=1S/C18H17ClN2O2S/c1-12-7-13(2)9-15(8-12)22-10-17-20-21-18(23-17)24-11-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3
InChIKeySFMCVGBRJVMNBI-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.21
Rot. Bonds6

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

2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 92658686) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID92658686
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cc(C)cc(OCc2nnc(SCc3ccccc3Cl)o2)c1
InChIInChI=1S/C18H17ClN2O2S/c1-12-7-13(2)9-15(8-12)22-10-17-20-21-18(23-17)24-11-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3
InChIKeySFMCVGBRJVMNBI-UHFFFAOYSA-N
XLogP5.21
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 92531410
2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
2-(2,4-dichlorophenyl)-5-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 60583316
N-(3-chlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 99944355
N-benzyl-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1134820
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazole
CID 3135926
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 29385919
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2224692

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole (CID 92658686) is 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole is Cc1cc(C)cc(OCc2nnc(SCc3ccccc3Cl)o2)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is SFMCVGBRJVMNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-7-13(2)9-15(8-12)22-10-17-20-21-18(23-17)24-11-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 360.87 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 92658686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).