4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde

C13H17NO2S — CID 166782055

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde
SMILESCC1CN(Sc2ccc(C=O)cc2)CC(C)O1
InChIInChI=1S/C13H17NO2S/c1-10-7-14(8-11(2)16-10)17-13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXTAJGJZWDFNPGX-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.62
Rot. Bonds3

About 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde

4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde (PubChem CID 166782055) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde
PubChem CID166782055
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde
SMILESCC1CN(Sc2ccc(C=O)cc2)CC(C)O1
InChIInChI=1S/C13H17NO2S/c1-10-7-14(8-11(2)16-10)17-13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXTAJGJZWDFNPGX-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzaldehyde
CID 28603596
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
CID 114063310
4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 79189106
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441
5-(2,6-dimethylmorpholin-4-yl)furan-2-carbaldehyde
CID 62128251
4-(3,5-dimethylpiperidin-1-yl)benzaldehyde
CID 43200250
4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
CID 18455597
(2R,6S)-2,6-dimethylmorpholine-4-carbaldehyde
CID 45083500
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
4-(4-iodophenyl)sulfanylbenzaldehyde
CID 91880478
1-(4-formylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 155260403
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde (CID 166782055) is 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde is CC1CN(Sc2ccc(C=O)cc2)CC(C)O1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde?
The InChIKey is XTAJGJZWDFNPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-7-14(8-11(2)16-10)17-13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde?
4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde has a molecular weight of 251.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 166782055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).