2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole

C17H18N2O3S — CID 78763880

IUPAC2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cccc(C)c1OCCSc1nnc(-c2ccoc2C)o1
InChIInChI=1S/C17H18N2O3S/c1-11-5-4-6-12(2)15(11)21-9-10-23-17-19-18-16(22-17)14-7-8-20-13(14)3/h4-8H,9-10H2,1-3H3
InChIKeyXNEJNGJUGHYBQH-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.43
Rot. Bonds6

About 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole

2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 78763880) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID78763880
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cccc(C)c1OCCSc1nnc(-c2ccoc2C)o1
InChIInChI=1S/C17H18N2O3S/c1-11-5-4-6-12(2)15(11)21-9-10-23-17-19-18-16(22-17)14-7-8-20-13(14)3/h4-8H,9-10H2,1-3H3
InChIKeyXNEJNGJUGHYBQH-UHFFFAOYSA-N
XLogP4.43
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777777
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2555942
1-[2-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 17441799
2-(2-methylfuran-3-yl)-5-[2-[(R)-phenylsulfinyl]ethylsulfanyl]-1,3,4-oxadiazole
CID 94133836
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
2-(4-methoxy-2,2-dimethylbutyl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 138047116
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
2-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777775
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
2-(2-methylfuran-3-yl)-5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 16611496
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29338368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole (CID 78763880) is 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole is Cc1cccc(C)c1OCCSc1nnc(-c2ccoc2C)o1.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is XNEJNGJUGHYBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-5-4-6-12(2)15(11)21-9-10-23-17-19-18-16(22-17)14-7-8-20-13(14)3/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole?
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 330.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 78763880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).