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

C15H20N2OS — CID 115750662

IUPAC3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCSC(C)C1C
InChIInChI=1S/C15H20N2OS/c1-11-12(2)19-7-6-17(11)10-14-8-13(9-16)4-5-15(14)18-3/h4-5,8,11-12H,6-7,10H2,1-3H3
InChIKeyHAGGXENIVFABFW-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.89
Rot. Bonds3

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

3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile (PubChem CID 115750662) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
PubChem CID115750662
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCSC(C)C1C
InChIInChI=1S/C15H20N2OS/c1-11-12(2)19-7-6-17(11)10-14-8-13(9-16)4-5-15(14)18-3/h4-5,8,11-12H,6-7,10H2,1-3H3
InChIKeyHAGGXENIVFABFW-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

4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 115752781
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
(2S,3S)-4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3-dimethylthiomorpholine
CID 97159773
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
(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
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
CID 129398413
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile (CID 115750662) is 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCSC(C)C1C.
What is the InChIKey of 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile?
The InChIKey is HAGGXENIVFABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-12(2)19-7-6-17(11)10-14-8-13(9-16)4-5-15(14)18-3/h4-5,8,11-12H,6-7,10H2,1-3H3.
What are the key properties of 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile?
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-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 3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 115750662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).