methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate

C15H23NO2S — CID 79631485

IUPACmethyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
SMILESCNC(C)c1cccc(SCC(C)(C)C(=O)OC)c1
InChIInChI=1S/C15H23NO2S/c1-11(16-4)12-7-6-8-13(9-12)19-10-15(2,3)14(17)18-5/h6-9,11,16H,10H2,1-5H3
InChIKeyJLOAKWRSGDXSEX-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.26
Rot. Bonds6

About methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate

methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate (PubChem CID 79631485) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
PubChem CID79631485
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
SMILESCNC(C)c1cccc(SCC(C)(C)C(=O)OC)c1
InChIInChI=1S/C15H23NO2S/c1-11(16-4)12-7-6-8-13(9-12)19-10-15(2,3)14(17)18-5/h6-9,11,16H,10H2,1-5H3
InChIKeyJLOAKWRSGDXSEX-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-1-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 114497016
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
2-[3-[1-(methylamino)ethyl]phenyl]sulfanyl-N-pentan-3-ylacetamide
CID 64660929
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
1-[3-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 103184258
methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 55101563

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate (CID 79631485) is methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate is CNC(C)c1cccc(SCC(C)(C)C(=O)OC)c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
The InChIKey is JLOAKWRSGDXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(16-4)12-7-6-8-13(9-12)19-10-15(2,3)14(17)18-5/h6-9,11,16H,10H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate?
methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate has a molecular weight of 281.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 79631485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).