2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole

C17H16N2OS — CID 858898

IUPAC2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCCc3ccccc3)o2)c1
InChIInChI=1S/C17H16N2OS/c1-13-6-5-9-15(12-13)16-18-19-17(20-16)21-11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3
InChIKeyNYVMROMCPIZXDB-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.38
Rot. Bonds5

About 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole

2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 858898) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
PubChem CID858898
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCCc3ccccc3)o2)c1
InChIInChI=1S/C17H16N2OS/c1-13-6-5-9-15(12-13)16-18-19-17(20-16)21-11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3
InChIKeyNYVMROMCPIZXDB-UHFFFAOYSA-N
XLogP4.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 38867895
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7417171
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7818158
1-(azepan-1-yl)-3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 851250

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole (CID 858898) is 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCCc3ccccc3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is NYVMROMCPIZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-13-6-5-9-15(12-13)16-18-19-17(20-16)21-11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 296.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 858898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).