(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol

C9H15FN2O2S — CID 136506917

IUPAC(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol
SMILESC/N=C1/N[C@@H]2CC[C@@H]([C@H](O)CF)O[C@@H]2S1
InChIInChI=1S/C9H15FN2O2S/c1-11-9-12-5-2-3-7(6(13)4-10)14-8(5)15-9/h5-8,13H,2-4H2,1H3,(H,11,12)/t5-,6-,7+,8-/m1/s1
InChIKeyRRTRSLIJYBLGSF-OOJXKGFFSA-N
MW234.30 g/mol
LogP0.51
Rot. Bonds2

About (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol

(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol (PubChem CID 136506917) has the molecular formula C9H15FN2O2S and a molecular weight of 234.30 g/mol. Its IUPAC name is (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol
PubChem CID136506917
Molecular FormulaC9H15FN2O2S
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol
SMILESC/N=C1/N[C@@H]2CC[C@@H]([C@H](O)CF)O[C@@H]2S1
InChIInChI=1S/C9H15FN2O2S/c1-11-9-12-5-2-3-7(6(13)4-10)14-8(5)15-9/h5-8,13H,2-4H2,1H3,(H,11,12)/t5-,6-,7+,8-/m1/s1
InChIKeyRRTRSLIJYBLGSF-OOJXKGFFSA-N
XLogP0.51
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol with MolForge

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Related Compounds

(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 136506920
(3aR,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137176936
2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137072527
(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607190
(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137026
[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173053548
(3aR,5R,6S,7aR)-2-ethylimino-5-[(1R)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607189
5-(difluoromethyl)-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137060650
(3aR,5R,6R,7S,7aR)-5-ethyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607178
(3aR,5R,6S,7R,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136661808
5-ethyl-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137151037
(3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol
CID 136596507

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol?
The IUPAC name of (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol (CID 136506917) is (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol.
What is the SMILES notation for (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol?
The canonical SMILES for (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol is C/N=C1/N[C@@H]2CC[C@@H]([C@H](O)CF)O[C@@H]2S1.
What is the InChIKey of (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol?
The InChIKey is RRTRSLIJYBLGSF-OOJXKGFFSA-N. The full InChI is InChI=1S/C9H15FN2O2S/c1-11-9-12-5-2-3-7(6(13)4-10)14-8(5)15-9/h5-8,13H,2-4H2,1H3,(H,11,12)/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol?
(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol has a molecular weight of 234.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol is sourced from PubChem (CID 136506917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).