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

C10H15F3N2O2S — CID 137072527

IUPAC2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESC/N=C1/NC2CC(O)C(CCC(F)(F)F)OC2S1
InChIInChI=1S/C10H15F3N2O2S/c1-14-9-15-5-4-6(16)7(17-8(5)18-9)2-3-10(11,12)13/h5-8,16H,2-4H2,1H3,(H,14,15)
InChIKeyDXWKVSXGRAHOTG-UHFFFAOYSA-N
MW284.30 g/mol
LogP1.50
Rot. Bonds2

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

2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 137072527) has the molecular formula C10H15F3N2O2S and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID137072527
Molecular FormulaC10H15F3N2O2S
Molecular Weight284.30 g/mol
Exact Mass284.08
IUPAC Name2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESC/N=C1/NC2CC(O)C(CCC(F)(F)F)OC2S1
InChIInChI=1S/C10H15F3N2O2S/c1-14-9-15-5-4-6(16)7(17-8(5)18-9)2-3-10(11,12)13/h5-8,16H,2-4H2,1H3,(H,14,15)
InChIKeyDXWKVSXGRAHOTG-UHFFFAOYSA-N
XLogP1.50
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.50
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-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (CID 137072527) is 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is C/N=C1/NC2CC(O)C(CCC(F)(F)F)OC2S1.
What is the InChIKey of 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is DXWKVSXGRAHOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2S/c1-14-9-15-5-4-6(16)7(17-8(5)18-9)2-3-10(11,12)13/h5-8,16H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol has a molecular weight of 284.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 137072527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).