methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate

C9H14F3NO2S — CID 61320048

IUPACmethyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCSCC1
InChIInChI=1S/C9H14F3NO2S/c1-15-7(14)8(2-4-16-5-3-8)13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyIGBGRVIZBYGEQP-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.58
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate

methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate (PubChem CID 61320048) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
PubChem CID61320048
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Namemethyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCSCC1
InChIInChI=1S/C9H14F3NO2S/c1-15-7(14)8(2-4-16-5-3-8)13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyIGBGRVIZBYGEQP-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

Analyze methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate (CID 61320048) is methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate is COC(=O)C1(NCC(F)(F)F)CCSCC1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate?
The InChIKey is IGBGRVIZBYGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-15-7(14)8(2-4-16-5-3-8)13-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate?
methyl 4-(2,2,2-trifluoroethylamino)thiane-4-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 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate is sourced from PubChem (CID 61320048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).