2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole

C17H14N2O3S — CID 57402580

IUPAC2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H14N2O3S/c1-2-4-12(5-3-1)11-23-17-19-18-16(22-17)13-6-7-14-15(10-13)21-9-8-20-14/h1-7,10H,8-9,11H2
InChIKeyJMRMEWXQQQSRHM-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.80
Rot. Bonds4

About 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole

2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole (PubChem CID 57402580) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
PubChem CID57402580
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H14N2O3S/c1-2-4-12(5-3-1)11-23-17-19-18-16(22-17)13-6-7-14-15(10-13)21-9-8-20-14/h1-7,10H,8-9,11H2
InChIKeyJMRMEWXQQQSRHM-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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole (CID 57402580) is 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole is c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
The InChIKey is JMRMEWXQQQSRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-2-4-12(5-3-1)11-23-17-19-18-16(22-17)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-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 57402580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).