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

C14H18N2S — CID 81282164

IUPAC4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CC(C)SC(C)C2)ccc1C#N
InChIInChI=1S/C14H18N2S/c1-10-6-14(5-4-13(10)7-15)16-8-11(2)17-12(3)9-16/h4-6,11-12H,8-9H2,1-3H3
InChIKeyGJYMABZPAPOZJH-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.20
Rot. Bonds1

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

4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile (PubChem CID 81282164) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
PubChem CID81282164
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CC(C)SC(C)C2)ccc1C#N
InChIInChI=1S/C14H18N2S/c1-10-6-14(5-4-13(10)7-15)16-8-11(2)17-12(3)9-16/h4-6,11-12H,8-9H2,1-3H3
InChIKeyGJYMABZPAPOZJH-UHFFFAOYSA-N
XLogP3.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile (CID 81282164) is 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile is Cc1cc(N2CC(C)SC(C)C2)ccc1C#N.
What is the InChIKey of 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile?
The InChIKey is GJYMABZPAPOZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10-6-14(5-4-13(10)7-15)16-8-11(2)17-12(3)9-16/h4-6,11-12H,8-9H2,1-3H3.
What are the key properties of 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile?
4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile is sourced from PubChem (CID 81282164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).