tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate

C13H16BrFO2S — CID 116687444

IUPACtert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFO2S/c1-13(2,3)17-12(16)8-18-7-9-4-10(14)6-11(15)5-9/h4-6H,7-8H2,1-3H3
InChIKeyNGXLSDJRGUDKMU-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate

tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate (PubChem CID 116687444) has the molecular formula C13H16BrFO2S and a molecular weight of 335.24 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
PubChem CID116687444
Molecular FormulaC13H16BrFO2S
Molecular Weight335.24 g/mol
Exact Mass334.00
IUPAC Nametert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFO2S/c1-13(2,3)17-12(16)8-18-7-9-4-10(14)6-11(15)5-9/h4-6H,7-8H2,1-3H3
InChIKeyNGXLSDJRGUDKMU-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate (CID 116687444) is tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is NGXLSDJRGUDKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2S/c1-13(2,3)17-12(16)8-18-7-9-4-10(14)6-11(15)5-9/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate?
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 335.24 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 116687444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).