tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C12H14F3NO2S — CID 47134968

IUPACtert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO2S/c1-11(2,3)18-10(17)7-19-9-5-4-8(6-16-9)12(13,14)15/h4-6H,7H2,1-3H3
InChIKeyDSNBJVAGPRDYOH-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 47134968) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID47134968
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Nametert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO2S/c1-11(2,3)18-10(17)7-19-9-5-4-8(6-16-9)12(13,14)15/h4-6H,7H2,1-3H3
InChIKeyDSNBJVAGPRDYOH-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 47134968) is tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is DSNBJVAGPRDYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-11(2,3)18-10(17)7-19-9-5-4-8(6-16-9)12(13,14)15/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 293.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 47134968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).