2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C17H16N2O2S — CID 3769234

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC2COc3ccccc3O2)n1
InChIInChI=1S/C17H16N2O2S/c1-11-7-12(2)19-17(14(11)8-18)22-10-13-9-20-15-5-3-4-6-16(15)21-13/h3-7,13H,9-10H2,1-2H3
InChIKeyOZODCRVNXSUEMZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.50
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3769234) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3769234
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC2COc3ccccc3O2)n1
InChIInChI=1S/C17H16N2O2S/c1-11-7-12(2)19-17(14(11)8-18)22-10-13-9-20-15-5-3-4-6-16(15)21-13/h3-7,13H,9-10H2,1-2H3
InChIKeyOZODCRVNXSUEMZ-UHFFFAOYSA-N
XLogP3.50
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 3769234) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC2COc3ccccc3O2)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is OZODCRVNXSUEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-7-12(2)19-17(14(11)8-18)22-10-13-9-20-15-5-3-4-6-16(15)21-13/h3-7,13H,9-10H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 312.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3769234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).