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

C17H13FN2O3S — CID 4783099

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H13FN2O3S/c18-12-3-1-11(2-4-12)17-20-19-16(23-17)10-24-13-5-6-14-15(9-13)22-8-7-21-14/h1-6,9H,7-8,10H2
InChIKeyNDXPJUHWVWOAFK-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.94
Rot. Bonds4

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 4783099) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID4783099
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C17H13FN2O3S/c18-12-3-1-11(2-4-12)17-20-19-16(23-17)10-24-13-5-6-14-15(9-13)22-8-7-21-14/h1-6,9H,7-8,10H2
InChIKeyNDXPJUHWVWOAFK-UHFFFAOYSA-N
XLogP3.94
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 4783099) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole is Fc1ccc(-c2nnc(CSc3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is NDXPJUHWVWOAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-12-3-1-11(2-4-12)17-20-19-16(23-17)10-24-13-5-6-14-15(9-13)22-8-7-21-14/h1-6,9H,7-8,10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 344.37 g/mol, XLogP of 3.94, 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-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4783099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).