2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile

C11H9N3O2S — CID 84616920

IUPAC2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile
SMILESN#CCSc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C11H9N3O2S/c12-1-4-17-11-13-7-5-9-10(6-8(7)14-11)16-3-2-15-9/h5-6H,2-4H2,(H,13,14)
InChIKeyJTRRKFODLUNKTE-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.95
Rot. Bonds2

About 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile

2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile (PubChem CID 84616920) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile
PubChem CID84616920
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile
SMILESN#CCSc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C11H9N3O2S/c12-1-4-17-11-13-7-5-9-10(6-8(7)14-11)16-3-2-15-9/h5-6H,2-4H2,(H,13,14)
InChIKeyJTRRKFODLUNKTE-UHFFFAOYSA-N
XLogP1.95
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile?
The IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile (CID 84616920) is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile?
The canonical SMILES for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile is N#CCSc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile?
The InChIKey is JTRRKFODLUNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-1-4-17-11-13-7-5-9-10(6-8(7)14-11)16-3-2-15-9/h5-6H,2-4H2,(H,13,14).
What are the key properties of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile?
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile has a molecular weight of 247.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile is sourced from PubChem (CID 84616920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).