methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate

C15H23NO2S — CID 63034318

IUPACmethyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H23NO2S/c1-5-16-13(15(17)18-4)8-9-19-14-7-6-11(2)10-12(14)3/h6-7,10,13,16H,5,8-9H2,1-4H3
InChIKeyIXWVQUVQRZCGJJ-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.94
Rot. Bonds7

About methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate

methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate (PubChem CID 63034318) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
PubChem CID63034318
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1ccc(C)cc1C)C(=O)OC
InChIInChI=1S/C15H23NO2S/c1-5-16-13(15(17)18-4)8-9-19-14-7-6-11(2)10-12(14)3/h6-7,10,13,16H,5,8-9H2,1-4H3
InChIKeyIXWVQUVQRZCGJJ-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63034836
methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 63034491
2-(cyclopropylamino)-4-(2,4-dimethylphenyl)sulfanylbutanamide
CID 63034668
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
methyl 2-(ethylamino)-4-(4-methylphenoxy)butanoate
CID 63040222
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799
ethyl 4-(2,4-dimethylphenoxy)-2-(ethylamino)butanoate
CID 63038782
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate
CID 102925808
methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79628860

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate (CID 63034318) is methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate is CCNC(CCSc1ccc(C)cc1C)C(=O)OC.
What is the InChIKey of methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate?
The InChIKey is IXWVQUVQRZCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-16-13(15(17)18-4)8-9-19-14-7-6-11(2)10-12(14)3/h6-7,10,13,16H,5,8-9H2,1-4H3.
What are the key properties of methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate?
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate has a molecular weight of 281.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate is sourced from PubChem (CID 63034318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).