4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile

C14H18N2OS — CID 115749596

IUPAC4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCSC(C)C1
InChIInChI=1S/C14H18N2OS/c1-11-9-16(5-6-18-11)10-13-7-12(8-15)3-4-14(13)17-2/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyPZOFBVTXIYZYHN-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.50
Rot. Bonds3

About 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile

4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile (PubChem CID 115749596) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
PubChem CID115749596
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCSC(C)C1
InChIInChI=1S/C14H18N2OS/c1-11-9-16(5-6-18-11)10-13-7-12(8-15)3-4-14(13)17-2/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyPZOFBVTXIYZYHN-UHFFFAOYSA-N
XLogP2.50
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.50
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
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128986531
(2R,3S)-4-[(5-cyano-2-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128987013
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
CID 102964565
4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
CID 129398413
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
CID 114503535
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile (CID 115749596) is 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile is COc1ccc(C#N)cc1CN1CCSC(C)C1.
What is the InChIKey of 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile?
The InChIKey is PZOFBVTXIYZYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11-9-16(5-6-18-11)10-13-7-12(8-15)3-4-14(13)17-2/h3-4,7,11H,5-6,9-10H2,1-2H3.
What are the key properties of 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile?
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 115749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).