methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate

C14H19NO3S — CID 8785465

IUPACmethyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO3S/c1-10-6-11(2)8-12(7-10)15-13(16)9-19-5-4-14(17)18-3/h6-8H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyOYJFAUOOUREWIZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8785465) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8785465
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO3S/c1-10-6-11(2)8-12(7-10)15-13(16)9-19-5-4-14(17)18-3/h6-8H,4-5,9H2,1-3H3,(H,15,16)
InChIKeyOYJFAUOOUREWIZ-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate
CID 55820482

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate (CID 8785465) is methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is OYJFAUOOUREWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-6-11(2)8-12(7-10)15-13(16)9-19-5-4-14(17)18-3/h6-8H,4-5,9H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8785465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).