ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate

C17H19NO2S — CID 106676911

IUPACethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1ccc(N)c(C)c1)c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-3-20-17(19)16(13-7-5-4-6-8-13)21-14-9-10-15(18)12(2)11-14/h4-11,16H,3,18H2,1-2H3
InChIKeyTUWDAZJEAJUKKR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate

ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate (PubChem CID 106676911) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
PubChem CID106676911
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Nameethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)C(Sc1ccc(N)c(C)c1)c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-3-20-17(19)16(13-7-5-4-6-8-13)21-14-9-10-15(18)12(2)11-14/h4-11,16H,3,18H2,1-2H3
InChIKeyTUWDAZJEAJUKKR-UHFFFAOYSA-N
XLogP3.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-[(3-amino-4-pyridinyl)sulfanyl]-2-phenylacetate
CID 106676883
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 106676893
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate?
The IUPAC name of ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate (CID 106676911) is ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate is CCOC(=O)C(Sc1ccc(N)c(C)c1)c1ccccc1.
What is the InChIKey of ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate?
The InChIKey is TUWDAZJEAJUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-20-17(19)16(13-7-5-4-6-8-13)21-14-9-10-15(18)12(2)11-14/h4-11,16H,3,18H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate?
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate has a molecular weight of 301.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 106676911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).