methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate

C12H17NO2S — CID 64615416

IUPACmethyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(N)c1ccc(C)cc1
InChIInChI=1S/C12H17NO2S/c1-9-3-5-10(6-4-9)11(13)7-16-8-12(14)15-2/h3-6,11H,7-8,13H2,1-2H3
InChIKeyGJXKDSILQISWKD-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.90
Rot. Bonds5

About methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate

methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate (PubChem CID 64615416) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
PubChem CID64615416
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(N)c1ccc(C)cc1
InChIInChI=1S/C12H17NO2S/c1-9-3-5-10(6-4-9)11(13)7-16-8-12(14)15-2/h3-6,11H,7-8,13H2,1-2H3
InChIKeyGJXKDSILQISWKD-UHFFFAOYSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 64615648
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
2-(2-methoxyethylsulfanyl)-1-(4-methylphenyl)ethanamine
CID 64609924
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
CID 64612891
2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfanyl-N-ethylacetamide
CID 114234940
tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
CID 116687910
1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanamine
CID 15908769
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate (CID 64615416) is methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate is COC(=O)CSCC(N)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate?
The InChIKey is GJXKDSILQISWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-5-10(6-4-9)11(13)7-16-8-12(14)15-2/h3-6,11H,7-8,13H2,1-2H3.
What are the key properties of methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate?
methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate has a molecular weight of 239.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 64615416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).