ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate

C14H21NO2S — CID 64613760

IUPACethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(N)c1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)9-18-8-13(15)12-6-5-10(2)11(3)7-12/h5-7,13H,4,8-9,15H2,1-3H3
InChIKeyAFEVUWAXSLCXDR-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.60
Rot. Bonds6

About ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate

ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate (PubChem CID 64613760) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
PubChem CID64613760
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(N)c1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)9-18-8-13(15)12-6-5-10(2)11(3)7-12/h5-7,13H,4,8-9,15H2,1-3H3
InChIKeyAFEVUWAXSLCXDR-UHFFFAOYSA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
CID 64615416
1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
CID 107763036
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
CID 116687910
methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 64615648
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
CID 64615017
ethyl 2-(3,4-dimethylphenyl)pentanoate
CID 83043344
ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
CID 171211149
methyl 5-amino-5-(3,4-dimethylphenyl)-3,3-dimethylpentanoate
CID 62934522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate (CID 64613760) is ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate is CCOC(=O)CSCC(N)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate?
The InChIKey is AFEVUWAXSLCXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-17-14(16)9-18-8-13(15)12-6-5-10(2)11(3)7-12/h5-7,13H,4,8-9,15H2,1-3H3.
What are the key properties of ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate?
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 64613760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).