2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile

C14H18N2OS — CID 81305851

IUPAC2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(C)SC(C)C2)c1
InChIInChI=1S/C14H18N2OS/c1-10-8-16(9-11(2)18-10)14-6-13(17-3)5-4-12(14)7-15/h4-6,10-11H,8-9H2,1-3H3
InChIKeyXZRYJUSULRQJOL-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.90
Rot. Bonds2

About 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile

2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile (PubChem CID 81305851) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
PubChem CID81305851
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(C)SC(C)C2)c1
InChIInChI=1S/C14H18N2OS/c1-10-8-16(9-11(2)18-10)14-6-13(17-3)5-4-12(14)7-15/h4-6,10-11H,8-9H2,1-3H3
InChIKeyXZRYJUSULRQJOL-UHFFFAOYSA-N
XLogP2.90
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile (CID 81305851) is 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CC(C)SC(C)C2)c1.
What is the InChIKey of 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile?
The InChIKey is XZRYJUSULRQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-8-16(9-11(2)18-10)14-6-13(17-3)5-4-12(14)7-15/h4-6,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile?
2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 81305851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).