2-anilinoethyl 2-methylsulfanylacetate

C11H15NO2S — CID 70658906

IUPAC2-anilinoethyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCCNc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-15-9-11(13)14-8-7-12-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyGSDJBUVUSVSIEQ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.00
Rot. Bonds6

About 2-anilinoethyl 2-methylsulfanylacetate

2-anilinoethyl 2-methylsulfanylacetate (PubChem CID 70658906) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-anilinoethyl 2-methylsulfanylacetate.

Molecular Properties

Compound Name2-anilinoethyl 2-methylsulfanylacetate
PubChem CID70658906
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-anilinoethyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCCNc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-15-9-11(13)14-8-7-12-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKeyGSDJBUVUSVSIEQ-UHFFFAOYSA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.00
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

2-anilinoethyl 2-methylpropanoate
CID 20975992
2-anilinoethyl 2-[acetyl(methyl)amino]acetate
CID 70658920
bis(2-anilinoethyl) (E)-but-2-enedioate;hydrochloride
CID 90411271
2-(2-anilinoethoxy)ethyl butanoate
CID 102065089
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
2-(2-anilinoethoxy)ethyl acetate
CID 102065081
ethyl 3-anilinopropanoate
CID 10910393
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 163743019
octyl 3-anilinopropanoate
CID 63541566
2-anilinoethyl N-ethyl-N-propylcarbamate
CID 70360533
2-(2-methoxyethoxy)ethyl 4-anilinobutanoate
CID 104563449
2-[2-(2-anilinoethoxy)ethoxy]acetic acid
CID 101429259

Frequently Asked Questions

What is the IUPAC name of 2-anilinoethyl 2-methylsulfanylacetate?
The IUPAC name of 2-anilinoethyl 2-methylsulfanylacetate (CID 70658906) is 2-anilinoethyl 2-methylsulfanylacetate.
What is the SMILES notation for 2-anilinoethyl 2-methylsulfanylacetate?
The canonical SMILES for 2-anilinoethyl 2-methylsulfanylacetate is CSCC(=O)OCCNc1ccccc1.
What is the InChIKey of 2-anilinoethyl 2-methylsulfanylacetate?
The InChIKey is GSDJBUVUSVSIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-15-9-11(13)14-8-7-12-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3.
What are the key properties of 2-anilinoethyl 2-methylsulfanylacetate?
2-anilinoethyl 2-methylsulfanylacetate has a molecular weight of 225.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinoethyl 2-methylsulfanylacetate is sourced from PubChem (CID 70658906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).