methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate

C14H21NO2S — CID 115233640

IUPACmethyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate
SMILESCOC(=O)C(C)(C)CN(C)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-14(2,13(16)17-4)10-15(3)11-6-8-12(18-5)9-7-11/h6-9H,10H2,1-5H3
InChIKeyYWZIAQXKPSLWLI-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.04
Rot. Bonds5

About methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate

methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate (PubChem CID 115233640) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate
PubChem CID115233640
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate
SMILESCOC(=O)C(C)(C)CN(C)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-14(2,13(16)17-4)10-15(3)11-6-8-12(18-5)9-7-11/h6-9H,10H2,1-5H3
InChIKeyYWZIAQXKPSLWLI-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate (CID 115233640) is methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate is COC(=O)C(C)(C)CN(C)c1ccc(SC)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate?
The InChIKey is YWZIAQXKPSLWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,13(16)17-4)10-15(3)11-6-8-12(18-5)9-7-11/h6-9H,10H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate?
methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate has a molecular weight of 267.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate is sourced from PubChem (CID 115233640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).