ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate

C13H19NO2S — CID 82178685

IUPACethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCc1ccc(N)cc1
InChIInChI=1S/C13H19NO2S/c1-4-16-12(15)13(2,3)17-9-10-5-7-11(14)8-6-10/h5-8H,4,9,14H2,1-3H3
InChIKeyLKMFSDFYGBWEEV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate

ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 82178685) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
PubChem CID82178685
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCc1ccc(N)cc1
InChIInChI=1S/C13H19NO2S/c1-4-16-12(15)13(2,3)17-9-10-5-7-11(14)8-6-10/h5-8H,4,9,14H2,1-3H3
InChIKeyLKMFSDFYGBWEEV-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chloro-3-hydroxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 68837912
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate
CID 68831548
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 79014906
ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
CID 122588545
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate (CID 82178685) is ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)SCc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is LKMFSDFYGBWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-16-12(15)13(2,3)17-9-10-5-7-11(14)8-6-10/h5-8H,4,9,14H2,1-3H3.
What are the key properties of ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate?
ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 253.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 82178685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).