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

C9H14F3NO2S — CID 62873467

IUPACmethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C9H14F3NO2S/c1-15-7(14)8(3-2-4-16-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyNRBXRMLCEMJUHY-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.58
Rot. Bonds3

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

methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 62873467) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID62873467
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C9H14F3NO2S/c1-15-7(14)8(3-2-4-16-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyNRBXRMLCEMJUHY-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.58
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)thiane-3-carboxylate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 62873467) is methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CCCSC1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is NRBXRMLCEMJUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-15-7(14)8(3-2-4-16-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 257.28 g/mol, XLogP of 1.58, 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)thiane-3-carboxylate is sourced from PubChem (CID 62873467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).