2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole

C13H16N2O3S — CID 8708558

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
SMILESCCSc1nnc(Cc2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C13H16N2O3S/c1-4-19-13-15-14-12(18-13)8-9-5-6-10(16-2)11(7-9)17-3/h5-7H,4,8H2,1-3H3
InChIKeyVLXABFHGPFUZMZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.79
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole

2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole (PubChem CID 8708558) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
PubChem CID8708558
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
SMILESCCSc1nnc(Cc2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C13H16N2O3S/c1-4-19-13-15-14-12(18-13)8-9-5-6-10(16-2)11(7-9)17-3/h5-7H,4,8H2,1-3H3
InChIKeyVLXABFHGPFUZMZ-UHFFFAOYSA-N
XLogP2.79
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
CID 8708174
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8707879
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11903611
6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133392550
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62859269
2-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 82290567
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9459038
methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 92658683
2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 17245190

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole (CID 8708558) is 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole is CCSc1nnc(Cc2ccc(OC)c(OC)c2)o1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
The InChIKey is VLXABFHGPFUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-19-13-15-14-12(18-13)8-9-5-6-10(16-2)11(7-9)17-3/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole?
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole has a molecular weight of 280.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 8708558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).