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

C9H14F2N2OS — CID 136506916

IUPAC(3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILESC/N=C1/N[C@@H]2CC[C@H](CC(F)F)O[C@@H]2S1
InChIInChI=1S/C9H14F2N2OS/c1-12-9-13-6-3-2-5(4-7(10)11)14-8(6)15-9/h5-8H,2-4H2,1H3,(H,12,13)/t5-,6-,8-/m1/s1
InChIKeyXDXBCCJSBPHROF-ATRFCDNQSA-N
MW236.29 g/mol
LogP1.84
Rot. Bonds2

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

(3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (PubChem CID 136506916) has the molecular formula C9H14F2N2OS and a molecular weight of 236.29 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
PubChem CID136506916
Molecular FormulaC9H14F2N2OS
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILESC/N=C1/N[C@@H]2CC[C@H](CC(F)F)O[C@@H]2S1
InChIInChI=1S/C9H14F2N2OS/c1-12-9-13-6-3-2-5(4-7(10)11)14-8(6)15-9/h5-8H,2-4H2,1H3,(H,12,13)/t5-,6-,8-/m1/s1
InChIKeyXDXBCCJSBPHROF-ATRFCDNQSA-N
XLogP1.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The IUPAC name of (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (CID 136506916) is (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is C/N=C1/N[C@@H]2CC[C@H](CC(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The InChIKey is XDXBCCJSBPHROF-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H14F2N2OS/c1-12-9-13-6-3-2-5(4-7(10)11)14-8(6)15-9/h5-8H,2-4H2,1H3,(H,12,13)/t5-,6-,8-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
(3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine has a molecular weight of 236.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is sourced from PubChem (CID 136506916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).