5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol

C8H12F2N2O2S — CID 137104316

IUPAC5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESC/N=C1/NC2CC(O)C(C(F)F)SC2O1
InChIInChI=1S/C8H12F2N2O2S/c1-11-8-12-3-2-4(13)5(6(9)10)15-7(3)14-8/h3-7,13H,2H2,1H3,(H,11,12)
InChIKeyJTKJZPKDGCQYNZ-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.42
Rot. Bonds1

About 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol

5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol (PubChem CID 137104316) has the molecular formula C8H12F2N2O2S and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
PubChem CID137104316
Molecular FormulaC8H12F2N2O2S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESC/N=C1/NC2CC(O)C(C(F)F)SC2O1
InChIInChI=1S/C8H12F2N2O2S/c1-11-8-12-3-2-4(13)5(6(9)10)15-7(3)14-8/h3-7,13H,2H2,1H3,(H,11,12)
InChIKeyJTKJZPKDGCQYNZ-UHFFFAOYSA-N
XLogP0.42
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
The IUPAC name of 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol (CID 137104316) is 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol.
What is the SMILES notation for 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
The canonical SMILES for 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol is C/N=C1/NC2CC(O)C(C(F)F)SC2O1.
What is the InChIKey of 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
The InChIKey is JTKJZPKDGCQYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O2S/c1-11-8-12-3-2-4(13)5(6(9)10)15-7(3)14-8/h3-7,13H,2H2,1H3,(H,11,12).
What are the key properties of 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol has a molecular weight of 238.26 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol is sourced from PubChem (CID 137104316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).