4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid

C15H19NO4S — CID 119357957

IUPAC4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid
SMILESCc1ccc(SCC(=O)N2CCOC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H19NO4S/c1-10-3-4-13(11(2)7-10)21-9-14(17)16-5-6-20-12(8-16)15(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeySHYBQQRIOITJBY-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.71
Rot. Bonds4

About 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid

4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid (PubChem CID 119357957) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid
PubChem CID119357957
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid
SMILESCc1ccc(SCC(=O)N2CCOC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H19NO4S/c1-10-3-4-13(11(2)7-10)21-9-14(17)16-5-6-20-12(8-16)15(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeySHYBQQRIOITJBY-UHFFFAOYSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid
CID 124696038
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
CID 81209125

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid (CID 119357957) is 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid is Cc1ccc(SCC(=O)N2CCOC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid?
The InChIKey is SHYBQQRIOITJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-3-4-13(11(2)7-10)21-9-14(17)16-5-6-20-12(8-16)15(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid?
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)sulfanylacetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119357957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).