tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate

C13H19NO2S — CID 43302830

IUPACtert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
SMILESCc1cc(N)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2S/c1-9-7-10(14)5-6-11(9)17-8-12(15)16-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyUWGSNMGDBUPOQG-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate

tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate (PubChem CID 43302830) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
PubChem CID43302830
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
SMILESCc1cc(N)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2S/c1-9-7-10(14)5-6-11(9)17-8-12(15)16-13(2,3)4/h5-7H,8,14H2,1-4H3
InChIKeyUWGSNMGDBUPOQG-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

3-Methyl-4-(methylsulfanyl)aniline
CID 15727806
Methyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate
CID 19261637
Propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 43251114
Tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 43251116
Butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 43251118
Tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303379
Methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 43617919
Ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 43618261
Methyl 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 54936048
Ethyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate
CID 54936049
3-Methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 54962134
3-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 54962377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate (CID 43302830) is tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate is Cc1cc(N)ccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate?
The InChIKey is UWGSNMGDBUPOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-7-10(14)5-6-11(9)17-8-12(15)16-13(2,3)4/h5-7H,8,14H2,1-4H3.
What are the key properties of tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate?
tert-butyl 2-(4-amino-2-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-(4-amino-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 43302830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).