2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C10H15F3N2O3S — CID 136506849

IUPAC2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC(CC(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C10H15F3N2O3S/c1-2-14-9-15-5-7(17)6(16)4(3-10(11,12)13)18-8(5)19-9/h4-8,16-17H,2-3H2,1H3,(H,14,15)
InChIKeyOSUVXCYDPOPCDO-UHFFFAOYSA-N
MW300.30 g/mol
LogP0.47
Rot. Bonds2

About 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136506849) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136506849
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC(CC(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C10H15F3N2O3S/c1-2-14-9-15-5-7(17)6(16)4(3-10(11,12)13)18-8(5)19-9/h4-8,16-17H,2-3H2,1H3,(H,14,15)
InChIKeyOSUVXCYDPOPCDO-UHFFFAOYSA-N
XLogP0.47
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 136506849) is 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/NC2C(OC(CC(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is OSUVXCYDPOPCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c1-2-14-9-15-5-7(17)6(16)4(3-10(11,12)13)18-8(5)19-9/h4-8,16-17H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 300.30 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylimino-5-(2,2,2-trifluoroethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136506849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).