2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene

C22H29NO2S — CID 170163143

IUPAC2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene
SMILESCSc1ccc(CC(C)(C=O)N2CCOCC2)cc1.Cc1ccccc1
InChIInChI=1S/C15H21NO2S.C7H8/c1-15(12-17,16-7-9-18-10-8-16)11-13-3-5-14(19-2)6-4-13;1-7-5-3-2-4-6-7/h3-6,12H,7-11H2,1-2H3;2-6H,1H3
InChIKeyQPRIPZLBGUTJDE-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.24
Rot. Bonds5

About 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene

2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene (PubChem CID 170163143) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene.

Molecular Properties

Compound Name2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene
PubChem CID170163143
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene
SMILESCSc1ccc(CC(C)(C=O)N2CCOCC2)cc1.Cc1ccccc1
InChIInChI=1S/C15H21NO2S.C7H8/c1-15(12-17,16-7-9-18-10-8-16)11-13-3-5-14(19-2)6-4-13;1-7-5-3-2-4-6-7/h3-6,12H,7-11H2,1-2H3;2-6H,1H3
InChIKeyQPRIPZLBGUTJDE-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene?
The IUPAC name of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene (CID 170163143) is 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene.
What is the SMILES notation for 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene?
The canonical SMILES for 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene is CSc1ccc(CC(C)(C=O)N2CCOCC2)cc1.Cc1ccccc1.
What is the InChIKey of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene?
The InChIKey is QPRIPZLBGUTJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S.C7H8/c1-15(12-17,16-7-9-18-10-8-16)11-13-3-5-14(19-2)6-4-13;1-7-5-3-2-4-6-7/h3-6,12H,7-11H2,1-2H3;2-6H,1H3.
What are the key properties of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene?
2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene has a molecular weight of 371.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene is sourced from PubChem (CID 170163143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).