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

C12H9N3O3S — CID 650267

IUPAC2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H9N3O3S/c13-3-4-19-12-15-14-11(18-12)6-8-1-2-9-10(5-8)17-7-16-9/h1-2,5H,4,6-7H2
InChIKeyXIULFEVRPKGQAA-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.00
Rot. Bonds4

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

2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 650267) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID650267
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H9N3O3S/c13-3-4-19-12-15-14-11(18-12)6-8-1-2-9-10(5-8)17-7-16-9/h1-2,5H,4,6-7H2
InChIKeyXIULFEVRPKGQAA-UHFFFAOYSA-N
XLogP2.00
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.00
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-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 650267) is 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is XIULFEVRPKGQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-3-4-19-12-15-14-11(18-12)6-8-1-2-9-10(5-8)17-7-16-9/h1-2,5H,4,6-7H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 275.29 g/mol, XLogP of 2.00, 4 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-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 650267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).