2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

C11H7N3O3S — CID 2087647

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H7N3O3S/c12-3-4-18-11-14-13-10(17-11)7-1-2-8-9(5-7)16-6-15-8/h1-2,5H,4,6H2
InChIKeyHIQKGRSUXKOYOR-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.08
Rot. Bonds3

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 2087647) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID2087647
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H7N3O3S/c12-3-4-18-11-14-13-10(17-11)7-1-2-8-9(5-7)16-6-15-8/h1-2,5H,4,6H2
InChIKeyHIQKGRSUXKOYOR-UHFFFAOYSA-N
XLogP2.08
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 2087647) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is HIQKGRSUXKOYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c12-3-4-18-11-14-13-10(17-11)7-1-2-8-9(5-7)16-6-15-8/h1-2,5H,4,6H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 261.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2087647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).