2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal

C15H19NO3S — CID 18671064

IUPAC2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal
SMILESCSc1ccc(C(=O)C(C)(C=O)N2CCOCC2)cc1
InChIInChI=1S/C15H19NO3S/c1-15(11-17,16-7-9-19-10-8-16)14(18)12-3-5-13(20-2)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyCUQHFYHEEVRINT-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.88
Rot. Bonds5

About 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal

2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal (PubChem CID 18671064) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal.

Molecular Properties

Compound Name2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal
PubChem CID18671064
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal
SMILESCSc1ccc(C(=O)C(C)(C=O)N2CCOCC2)cc1
InChIInChI=1S/C15H19NO3S/c1-15(11-17,16-7-9-19-10-8-16)14(18)12-3-5-13(20-2)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyCUQHFYHEEVRINT-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 15702405
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
CID 161153433
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
4-(4-bromophenyl)-2-(dimethylamino)-3-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 150543074
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
2-methyl-2-morpholin-4-yl-1-(4-prop-2-enylsulfanylphenyl)pent-4-en-1-one
CID 66879855
2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropanal;toluene
CID 170163143
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073
4-methylsulfanyl-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 78892234
(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
CID 58785603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal?
The IUPAC name of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal (CID 18671064) is 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal.
What is the SMILES notation for 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal?
The canonical SMILES for 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal is CSc1ccc(C(=O)C(C)(C=O)N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal?
The InChIKey is CUQHFYHEEVRINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(11-17,16-7-9-19-10-8-16)14(18)12-3-5-13(20-2)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal?
2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal has a molecular weight of 293.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal is sourced from PubChem (CID 18671064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).