2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile

C11H12N2OS — CID 121005927

IUPAC2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile
SMILESCSC1(C(C#N)C#N)C=C(C)OC(C)=C1
InChIInChI=1S/C11H12N2OS/c1-8-4-11(15-3,5-9(2)14-8)10(6-12)7-13/h4-5,10H,1-3H3
InChIKeyUHFPXMWZYAYDSF-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.59
Rot. Bonds2

About 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile

2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile (PubChem CID 121005927) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile
PubChem CID121005927
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile
SMILESCSC1(C(C#N)C#N)C=C(C)OC(C)=C1
InChIInChI=1S/C11H12N2OS/c1-8-4-11(15-3,5-9(2)14-8)10(6-12)7-13/h4-5,10H,1-3H3
InChIKeyUHFPXMWZYAYDSF-UHFFFAOYSA-N
XLogP2.59
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile?
The IUPAC name of 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile (CID 121005927) is 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile.
What is the SMILES notation for 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile?
The canonical SMILES for 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile is CSC1(C(C#N)C#N)C=C(C)OC(C)=C1.
What is the InChIKey of 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile?
The InChIKey is UHFPXMWZYAYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-4-11(15-3,5-9(2)14-8)10(6-12)7-13/h4-5,10H,1-3H3.
What are the key properties of 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile?
2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile has a molecular weight of 220.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-methylsulfanylpyran-4-yl)propanedinitrile is sourced from PubChem (CID 121005927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).