5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile

C15H20N2OS — CID 115752781

IUPAC5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCSC(C)C2C)cc1C#N
InChIInChI=1S/C15H20N2OS/c1-11-12(2)19-7-6-17(11)10-13-4-5-15(18-3)14(8-13)9-16/h4-5,8,11-12H,6-7,10H2,1-3H3
InChIKeyZIAQWGFZZLMUEE-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.89
Rot. Bonds3

About 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile

5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile (PubChem CID 115752781) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
PubChem CID115752781
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCSC(C)C2C)cc1C#N
InChIInChI=1S/C15H20N2OS/c1-11-12(2)19-7-6-17(11)10-13-4-5-15(18-3)14(8-13)9-16/h4-5,8,11-12H,6-7,10H2,1-3H3
InChIKeyZIAQWGFZZLMUEE-UHFFFAOYSA-N
XLogP2.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 65340682
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile (CID 115752781) is 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2CCSC(C)C2C)cc1C#N.
What is the InChIKey of 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is ZIAQWGFZZLMUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-12(2)19-7-6-17(11)10-13-4-5-15(18-3)14(8-13)9-16/h4-5,8,11-12H,6-7,10H2,1-3H3.
What are the key properties of 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile?
5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 276.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 115752781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).