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

C12H16FNO2S — CID 43303379

IUPACtert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C12H16FNO2S/c1-12(2,3)16-11(15)7-17-10-5-4-8(14)6-9(10)13/h4-6H,7,14H2,1-3H3
InChIKeyXASNUELPUDBOEC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.84
Rot. Bonds3

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

tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate (PubChem CID 43303379) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
PubChem CID43303379
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Nametert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C12H16FNO2S/c1-12(2,3)16-11(15)7-17-10-5-4-8(14)6-9(10)13/h4-6H,7,14H2,1-3H3
InChIKeyXASNUELPUDBOEC-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate (CID 43303379) is tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(N)cc1F.
What is the InChIKey of tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
The InChIKey is XASNUELPUDBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-12(2,3)16-11(15)7-17-10-5-4-8(14)6-9(10)13/h4-6H,7,14H2,1-3H3.
What are the key properties of tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate?
tert-butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate has a molecular weight of 257.33 g/mol, XLogP of 2.84, 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-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 43303379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).