ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate

C10H16F3NO2S — CID 79949299

IUPACethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CSC(C)C1
InChIInChI=1S/C10H16F3NO2S/c1-3-16-8(15)9(4-7(2)17-6-9)14-5-10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyDSAQXCTUQPTFAC-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.97
Rot. Bonds4

About ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate

ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (PubChem CID 79949299) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
PubChem CID79949299
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Nameethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CSC(C)C1
InChIInChI=1S/C10H16F3NO2S/c1-3-16-8(15)9(4-7(2)17-6-9)14-5-10(11,12)13/h7,14H,3-6H2,1-2H3
InChIKeyDSAQXCTUQPTFAC-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

Analyze ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-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 ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (CID 79949299) is ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CSC(C)C1.
What is the InChIKey of ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The InChIKey is DSAQXCTUQPTFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-3-16-8(15)9(4-7(2)17-6-9)14-5-10(11,12)13/h7,14H,3-6H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is sourced from PubChem (CID 79949299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).