tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate

C13H19NO2S — CID 79147155

IUPACtert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
SMILESCc1cccc(SCC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C13H19NO2S/c1-9-6-5-7-10(12(9)14)17-8-11(15)16-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyIJVFVTSNYAGXAA-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate

tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate (PubChem CID 79147155) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
PubChem CID79147155
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
SMILESCc1cccc(SCC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C13H19NO2S/c1-9-6-5-7-10(12(9)14)17-8-11(15)16-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyIJVFVTSNYAGXAA-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.01
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

tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
2-(2-amino-3-methylphenyl)sulfanyl-N-(tert-butylcarbamoyl)acetamide
CID 79146926
2-(2-amino-3-methylphenyl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 79147428
2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79147339
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79147255
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116686667
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 116687821
2-(2-amino-3-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79146657
1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 114494332
2-(2,3-dichloroprop-2-enylsulfanyl)-6-methylaniline
CID 79172755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate (CID 79147155) is tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate is Cc1cccc(SCC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate?
The InChIKey is IJVFVTSNYAGXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-6-5-7-10(12(9)14)17-8-11(15)16-13(2,3)4/h5-7H,8,14H2,1-4H3.
What are the key properties of tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate?
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate has a molecular weight of 253.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate is sourced from PubChem (CID 79147155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).