(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine

C10H13F3N2OS — CID 162574222

IUPAC(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILES[2H][C@@H]1[C@@H]([2H])[C@H](C(=C)C(F)(F)F)O[C@@H]2S/C(=N\C)N[C@H]12
InChIInChI=1S/C10H13F3N2OS/c1-5(10(11,12)13)7-4-3-6-8(16-7)17-9(14-2)15-6/h6-8H,1,3-4H2,2H3,(H,14,15)/t6-,7-,8-/m1/s1/i3D,4D/t3-,4-,6-,7-,8-
InChIKeyIIJIFFLGUNYJIY-BZRFBPPGSA-N
MW268.30 g/mol
LogP2.30
Rot. Bonds1

About (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine

(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (PubChem CID 162574222) has the molecular formula C10H13F3N2OS and a molecular weight of 268.30 g/mol. Its IUPAC name is (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
PubChem CID162574222
Molecular FormulaC10H13F3N2OS
Molecular Weight268.30 g/mol
Exact Mass268.08
IUPAC Name(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILES[2H][C@@H]1[C@@H]([2H])[C@H](C(=C)C(F)(F)F)O[C@@H]2S/C(=N\C)N[C@H]12
InChIInChI=1S/C10H13F3N2OS/c1-5(10(11,12)13)7-4-3-6-8(16-7)17-9(14-2)15-6/h6-8H,1,3-4H2,2H3,(H,14,15)/t6-,7-,8-/m1/s1/i3D,4D/t3-,4-,6-,7-,8-
InChIKeyIIJIFFLGUNYJIY-BZRFBPPGSA-N
XLogP2.30
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The IUPAC name of (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (CID 162574222) is (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is [2H][C@@H]1[C@@H]([2H])[C@H](C(=C)C(F)(F)F)O[C@@H]2S/C(=N\C)N[C@H]12.
What is the InChIKey of (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The InChIKey is IIJIFFLGUNYJIY-BZRFBPPGSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-5(10(11,12)13)7-4-3-6-8(16-7)17-9(14-2)15-6/h6-8H,1,3-4H2,2H3,(H,14,15)/t6-,7-,8-/m1/s1/i3D,4D/t3-,4-,6-,7-,8-.
What are the key properties of (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
(3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine has a molecular weight of 268.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7R,7aR)-6,7-dideuterio-N-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is sourced from PubChem (CID 162574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).