tert-butyl 2-(trifluoromethylsulfanyl)acetate

C7H11F3O2S — CID 122399704

IUPACtert-butyl 2-(trifluoromethylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSC(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-6(2,3)12-5(11)4-13-7(8,9)10/h4H2,1-3H3
InChIKeyCLPANIVCRKKEHH-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 2-(trifluoromethylsulfanyl)acetate

tert-butyl 2-(trifluoromethylsulfanyl)acetate (PubChem CID 122399704) has the molecular formula C7H11F3O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfanyl)acetate
PubChem CID122399704
Molecular FormulaC7H11F3O2S
Molecular Weight216.22 g/mol
Exact Mass216.04
IUPAC Nametert-butyl 2-(trifluoromethylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSC(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-6(2,3)12-5(11)4-13-7(8,9)10/h4H2,1-3H3
InChIKeyCLPANIVCRKKEHH-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfanyl)acetate (CID 122399704) is tert-butyl 2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfanyl)acetate is CC(C)(C)OC(=O)CSC(F)(F)F.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfanyl)acetate?
The InChIKey is CLPANIVCRKKEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2S/c1-6(2,3)12-5(11)4-13-7(8,9)10/h4H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfanyl)acetate?
tert-butyl 2-(trifluoromethylsulfanyl)acetate has a molecular weight of 216.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 122399704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).