2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole

C17H14N2O3S — CID 2105398

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H14N2O3S/c1-2-4-12(5-3-1)17-19-18-16(22-17)11-23-13-6-7-14-15(10-13)21-9-8-20-14/h1-7,10H,8-9,11H2
InChIKeyWHPNEDSGFSWXTR-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.80
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 2105398) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
PubChem CID2105398
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H14N2O3S/c1-2-4-12(5-3-1)17-19-18-16(22-17)11-23-13-6-7-14-15(10-13)21-9-8-20-14/h1-7,10H,8-9,11H2
InChIKeyWHPNEDSGFSWXTR-UHFFFAOYSA-N
XLogP3.80
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 646798
6-(5-Methyl-[1,3,4]oxadiazol-2-yl)-2-propoxy-thioxanthen-9-one
CID 10665689
2-[2-(4-Methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
CID 2812945
2-Benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
CID 57402580
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-phenyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 650472
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone
CID 3186847
2-{[2-(2-Methoxy-4-methylphenoxy)ethyl]sulfanyl}-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 16015945
2-[(4-Phenoxybutyl)thio]-5-phenyl-1,3,4-oxadiazole
CID 2866086
2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 4879714
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186468
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3833884
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 4783099

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole (CID 2105398) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is WHPNEDSGFSWXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-2-4-12(5-3-1)17-19-18-16(22-17)11-23-13-6-7-14-15(10-13)21-9-8-20-14/h1-7,10H,8-9,11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 326.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2105398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).