methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

C9H14F3NO4S — CID 63924645

IUPACmethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c1-17-7(14)8(13-5-9(10,11)12)3-2-4-18(15,16)6-8/h13H,2-6H2,1H3
InChIKeyVNYUHYJJVYUWDY-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.26
Rot. Bonds3

About methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 63924645) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID63924645
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Namemethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c1-17-7(14)8(13-5-9(10,11)12)3-2-4-18(15,16)6-8/h13H,2-6H2,1H3
InChIKeyVNYUHYJJVYUWDY-UHFFFAOYSA-N
XLogP0.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 63924645) is methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is VNYUHYJJVYUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-17-7(14)8(13-5-9(10,11)12)3-2-4-18(15,16)6-8/h13H,2-6H2,1H3.
What are the key properties of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 289.28 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is sourced from PubChem (CID 63924645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).