tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate

C13H13BrFNO2S — CID 107536944

IUPACtert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H13BrFNO2S/c1-13(2,3)18-10(17)7-19-9-5-4-8(6-16)11(14)12(9)15/h4-5H,7H2,1-3H3
InChIKeyUEVAJYIYGDOQHN-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate

tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate (PubChem CID 107536944) has the molecular formula C13H13BrFNO2S and a molecular weight of 346.22 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
PubChem CID107536944
Molecular FormulaC13H13BrFNO2S
Molecular Weight346.22 g/mol
Exact Mass344.98
IUPAC Nametert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H13BrFNO2S/c1-13(2,3)18-10(17)7-19-9-5-4-8(6-16)11(14)12(9)15/h4-5H,7H2,1-3H3
InChIKeyUEVAJYIYGDOQHN-UHFFFAOYSA-N
XLogP3.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate (CID 107536944) is tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(C#N)c(Br)c1F.
What is the InChIKey of tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
The InChIKey is UEVAJYIYGDOQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2S/c1-13(2,3)18-10(17)7-19-9-5-4-8(6-16)11(14)12(9)15/h4-5H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate?
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate has a molecular weight of 346.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 107536944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).