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

C12H9N3O3S — CID 4267581

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C12H9N3O3S/c13-5-6-19-12-15-14-11(18-12)10-7-16-8-3-1-2-4-9(8)17-10/h1-4,10H,6-7H2
InChIKeyRVNNBMXADLUXBT-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.20
Rot. Bonds3

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

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 4267581) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID4267581
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C12H9N3O3S/c13-5-6-19-12-15-14-11(18-12)10-7-16-8-3-1-2-4-9(8)17-10/h1-4,10H,6-7H2
InChIKeyRVNNBMXADLUXBT-UHFFFAOYSA-N
XLogP2.20
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-1,3,4-oxadiazole
CID 4433437
4-({[5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazol-2-yl]thio}acetyl)morpholine
CID 3239605
Ethyl 4-(2-((5-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)-1,3,4-oxadiazol-2-yl)thio)acetyl)piperazine-1-carboxylate
CID 4548507
N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5090790
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 4643175
2-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)-5-((3-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazole
CID 44116645
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazol-2-amine
CID 20120719
2-{[5-(2-Methoxyphenoxymethyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N,N-dimethylacetamide
CID 1155281
[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate
CID 4786385
2-(1,4-Benzodioxan-2-yl)-1,3,4-oxadiazole
CID 14140718
2-Ethylsulfanyl-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
CID 862314
2-[1-(4-Fluorophenoxy)ethyl]-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 42902605

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile (CID 4267581) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is RVNNBMXADLUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-5-6-19-12-15-14-11(18-12)10-7-16-8-3-1-2-4-9(8)17-10/h1-4,10H,6-7H2.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 275.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 4267581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).