2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C16H14N2O2S — CID 976746

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N2O2S/c1-10-5-11(2)18-16(13(10)7-17)21-8-12-3-4-14-15(6-12)20-9-19-14/h3-6H,8-9H2,1-2H3
InChIKeyCMJICGQXLGIZRH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.59
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 976746) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID976746
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N2O2S/c1-10-5-11(2)18-16(13(10)7-17)21-8-12-3-4-14-15(6-12)20-9-19-14/h3-6H,8-9H2,1-2H3
InChIKeyCMJICGQXLGIZRH-UHFFFAOYSA-N
XLogP3.59
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 976746) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is CMJICGQXLGIZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-5-11(2)18-16(13(10)7-17)21-8-12-3-4-14-15(6-12)20-9-19-14/h3-6H,8-9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 976746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).