(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C9H13F3N2O3S — CID 69082438

IUPAC(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CC(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H13F3N2O3S/c1-13-8-14-4-6(16)5(15)3(2-9(10,11)12)17-7(4)18-8/h3-7,15-16H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-/m1/s1
InChIKeyKHLWFVZVUXYOKL-NYMZXIIRSA-N
MW286.28 g/mol
LogP0.08
Rot. Bonds1

About (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69082438) has the molecular formula C9H13F3N2O3S and a molecular weight of 286.28 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69082438
Molecular FormulaC9H13F3N2O3S
Molecular Weight286.28 g/mol
Exact Mass286.06
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CC(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H13F3N2O3S/c1-13-8-14-4-6(16)5(15)3(2-9(10,11)12)17-7(4)18-8/h3-7,15-16H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-/m1/s1
InChIKeyKHLWFVZVUXYOKL-NYMZXIIRSA-N
XLogP0.08
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69082438) is (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CC(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is KHLWFVZVUXYOKL-NYMZXIIRSA-N. The full InChI is InChI=1S/C9H13F3N2O3S/c1-13-8-14-4-6(16)5(15)3(2-9(10,11)12)17-7(4)18-8/h3-7,15-16H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 286.28 g/mol, XLogP of 0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69082438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).