2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile

C14H18N2OS — CID 114063496

IUPAC2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile
SMILESCC1SCCN(c2ccc(CO)cc2C#N)C1C
InChIInChI=1S/C14H18N2OS/c1-10-11(2)18-6-5-16(10)14-4-3-12(9-17)7-13(14)8-15/h3-4,7,10-11,17H,5-6,9H2,1-2H3
InChIKeyZOSKIVZYQVDYTR-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.38
Rot. Bonds2

About 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile

2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile (PubChem CID 114063496) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile
PubChem CID114063496
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile
SMILESCC1SCCN(c2ccc(CO)cc2C#N)C1C
InChIInChI=1S/C14H18N2OS/c1-10-11(2)18-6-5-16(10)14-4-3-12(9-17)7-13(14)8-15/h3-4,7,10-11,17H,5-6,9H2,1-2H3
InChIKeyZOSKIVZYQVDYTR-UHFFFAOYSA-N
XLogP2.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile
CID 114087404
5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 115752781
[3-(2,3-dimethylthiomorpholin-4-yl)-4-pyridinyl]methanol
CID 105066979
(1S)-1-[4-(2,3-dimethylthiomorpholin-4-yl)-3-fluorophenyl]ethanol
CID 104874581
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
5-(hydroxymethyl)-2-methylsulfinylbenzonitrile
CID 143917309
5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile
CID 114063792
4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
CID 114846834
4-(hydroxymethyl)-2-methylbenzonitrile
CID 59460759
5-amino-2-(2,3-dimethylpiperidin-1-yl)benzonitrile
CID 55040516
2-cyclopropyl-4-(hydroxymethyl)benzonitrile
CID 118268979
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile?
The IUPAC name of 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile (CID 114063496) is 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile?
The canonical SMILES for 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile is CC1SCCN(c2ccc(CO)cc2C#N)C1C.
What is the InChIKey of 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile?
The InChIKey is ZOSKIVZYQVDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-11(2)18-6-5-16(10)14-4-3-12(9-17)7-13(14)8-15/h3-4,7,10-11,17H,5-6,9H2,1-2H3.
What are the key properties of 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile?
2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylthiomorpholin-4-yl)-5-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 114063496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).