methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate

C9H14F3NO2S — CID 107133066

IUPACmethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H14F3NO2S/c1-15-8(14)7(6-2-3-16-4-6)13-5-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyDFZHRBDQBLMXGB-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 107133066) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID107133066
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H14F3NO2S/c1-15-8(14)7(6-2-3-16-4-6)13-5-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyDFZHRBDQBLMXGB-UHFFFAOYSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-acetylsulfanylpyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
CID 10686951
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88770010
(3-acetylsulfanyl-4,4,4-trifluorobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88781337
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2R)-2-fluoropyrrolidine-2-carboxylate
CID 88781379
[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782365
sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride
CID 173442598
Ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 60997524
Methyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 60997744
Methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
CID 61320048
Methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 62873467
Methyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949298
Ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949299

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 107133066) is methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)C1CCSC1.
What is the InChIKey of methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is DFZHRBDQBLMXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-15-8(14)7(6-2-3-16-4-6)13-5-9(10,11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 257.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 107133066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).