methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate

C8H12F3NO2S — CID 60997744

IUPACmethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCSC1
InChIInChI=1S/C8H12F3NO2S/c1-14-6(13)7(2-3-15-5-7)12-4-8(9,10)11/h12H,2-5H2,1H3
InChIKeyOPTCKDFZVGWFPI-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.19
Rot. Bonds3

About methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate

methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (PubChem CID 60997744) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
PubChem CID60997744
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCSC1
InChIInChI=1S/C8H12F3NO2S/c1-14-6(13)7(2-3-15-5-7)12-4-8(9,10)11/h12H,2-5H2,1H3
InChIKeyOPTCKDFZVGWFPI-UHFFFAOYSA-N
XLogP1.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (CID 60997744) is methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CCSC1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The InChIKey is OPTCKDFZVGWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-14-6(13)7(2-3-15-5-7)12-4-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate has a molecular weight of 243.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is sourced from PubChem (CID 60997744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).