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

C8H12F3NO4S — CID 63166475

IUPACmethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c1-16-6(13)7(12-4-8(9,10)11)2-3-17(14,15)5-7/h12H,2-5H2,1H3
InChIKeyBKJBXBNMRQURCZ-UHFFFAOYSA-N
MW275.25 g/mol
LogP-0.13
Rot. Bonds3

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

methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (PubChem CID 63166475) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
PubChem CID63166475
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Namemethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c1-16-6(13)7(12-4-8(9,10)11)2-3-17(14,15)5-7/h12H,2-5H2,1H3
InChIKeyBKJBXBNMRQURCZ-UHFFFAOYSA-N
XLogP-0.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 5-0.13
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)thiolane-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (CID 63166475) is methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is COC(=O)C1(NCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The InChIKey is BKJBXBNMRQURCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-16-6(13)7(12-4-8(9,10)11)2-3-17(14,15)5-7/h12H,2-5H2,1H3.
What are the key properties of methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate has a molecular weight of 275.25 g/mol, XLogP of -0.13, 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)thiolane-3-carboxylate is sourced from PubChem (CID 63166475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).