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

C10H16F3NO2S — CID 79952525

IUPACmethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCSC1C
InChIInChI=1S/C10H16F3NO2S/c1-7-9(8(15)16-2,4-3-5-17-7)14-6-10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeySTHJYJKFSWJABN-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.97
Rot. Bonds3

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

methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 79952525) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID79952525
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCSC1C
InChIInChI=1S/C10H16F3NO2S/c1-7-9(8(15)16-2,4-3-5-17-7)14-6-10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeySTHJYJKFSWJABN-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The IUPAC name of methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 79952525) is methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CCCSC1C.
What is the InChIKey of methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is STHJYJKFSWJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-7-9(8(15)16-2,4-3-5-17-7)14-6-10(11,12)13/h7,14H,3-6H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is sourced from PubChem (CID 79952525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).