3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile

C16H16N2OS — CID 102924913

IUPAC3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CSc1cc(C)cc(C)n1
InChIInChI=1S/C16H16N2OS/c1-11-6-12(2)18-16(7-11)20-10-14-8-13(9-17)4-5-15(14)19-3/h4-8H,10H2,1-3H3
InChIKeyVGGOIQVOTZEQPY-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.87
Rot. Bonds4

About 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile

3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile (PubChem CID 102924913) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile
PubChem CID102924913
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CSc1cc(C)cc(C)n1
InChIInChI=1S/C16H16N2OS/c1-11-6-12(2)18-16(7-11)20-10-14-8-13(9-17)4-5-15(14)19-3/h4-8H,10H2,1-3H3
InChIKeyVGGOIQVOTZEQPY-UHFFFAOYSA-N
XLogP3.87
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile (CID 102924913) is 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CSc1cc(C)cc(C)n1.
What is the InChIKey of 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile?
The InChIKey is VGGOIQVOTZEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-6-12(2)18-16(7-11)20-10-14-8-13(9-17)4-5-15(14)19-3/h4-8H,10H2,1-3H3.
What are the key properties of 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile?
3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-methoxybenzonitrile is sourced from PubChem (CID 102924913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).