(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

C9H13FN2O2S — CID 136607236

IUPAC(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESC=C[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@H](F)[C@@H]1O
InChIInChI=1S/C9H13FN2O2S/c1-3-4-7(13)5(10)6-8(14-4)15-9(11-2)12-6/h3-8,13H,1H2,2H3,(H,11,12)/t4-,5+,6-,7-,8-/m1/s1
InChIKeyFJVYFCDMNXTPNV-OZRXBMAMSA-N
MW232.28 g/mol
LogP0.29
Rot. Bonds1

About (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 136607236) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID136607236
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESC=C[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@H](F)[C@@H]1O
InChIInChI=1S/C9H13FN2O2S/c1-3-4-7(13)5(10)6-8(14-4)15-9(11-2)12-6/h3-8,13H,1H2,2H3,(H,11,12)/t4-,5+,6-,7-,8-/m1/s1
InChIKeyFJVYFCDMNXTPNV-OZRXBMAMSA-N
XLogP0.29
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (CID 136607236) is (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is C=C[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@H](F)[C@@H]1O.
What is the InChIKey of (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is FJVYFCDMNXTPNV-OZRXBMAMSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-3-4-7(13)5(10)6-8(14-4)15-9(11-2)12-6/h3-8,13H,1H2,2H3,(H,11,12)/t4-,5+,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
(3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol has a molecular weight of 232.28 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7S,7aR)-5-ethenyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 136607236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).