2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

C9H13F3N2O2S — CID 137069250

IUPAC2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC/N=C1/NC2C(O)CC(CC(F)(F)F)OC2S1
InChIInChI=1S/C9H13F3N2O2S/c1-13-8-14-6-5(15)2-4(3-9(10,11)12)16-7(6)17-8/h4-7,15H,2-3H2,1H3,(H,13,14)
InChIKeyDFRCDJNTHCXDAS-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.11
Rot. Bonds1

About 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 137069250) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID137069250
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESC/N=C1/NC2C(O)CC(CC(F)(F)F)OC2S1
InChIInChI=1S/C9H13F3N2O2S/c1-13-8-14-6-5(15)2-4(3-9(10,11)12)16-7(6)17-8/h4-7,15H,2-3H2,1H3,(H,13,14)
InChIKeyDFRCDJNTHCXDAS-UHFFFAOYSA-N
XLogP1.11
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.11
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 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (CID 137069250) is 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is C/N=C1/NC2C(O)CC(CC(F)(F)F)OC2S1.
What is the InChIKey of 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is DFRCDJNTHCXDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c1-13-8-14-6-5(15)2-4(3-9(10,11)12)16-7(6)17-8/h4-7,15H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 270.28 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 137069250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).