methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

C11H18F3NO2S — CID 79948239

IUPACmethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CSCCC1(C)C
InChIInChI=1S/C11H18F3NO2S/c1-9(2)4-5-18-7-10(9,8(16)17-3)15-6-11(12,13)14/h15H,4-7H2,1-3H3
InChIKeyNFYHHYVIVDLNRH-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.21
Rot. Bonds3

About methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 79948239) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID79948239
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Namemethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CSCCC1(C)C
InChIInChI=1S/C11H18F3NO2S/c1-9(2)4-5-18-7-10(9,8(16)17-3)15-6-11(12,13)14/h15H,4-7H2,1-3H3
InChIKeyNFYHHYVIVDLNRH-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 79948239) is methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CSCCC1(C)C.
What is the InChIKey of methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is NFYHHYVIVDLNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-9(2)4-5-18-7-10(9,8(16)17-3)15-6-11(12,13)14/h15H,4-7H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is sourced from PubChem (CID 79948239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).