(3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

C9H16N2O3S — CID 137252683

IUPAC(3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESCC/N=C1/N[C@@H]2C[C@@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C9H16N2O3S/c1-2-10-9-11-5-3-6(13)7(4-12)14-8(5)15-9/h5-8,12-13H,2-4H2,1H3,(H,10,11)/t5-,6-,7-,8-/m1/s1
InChIKeyWYAROEYZBMXNIZ-WCTZXXKLSA-N
MW232.30 g/mol
LogP-0.46
Rot. Bonds2

About (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

(3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 137252683) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID137252683
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESCC/N=C1/N[C@@H]2C[C@@H](O)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C9H16N2O3S/c1-2-10-9-11-5-3-6(13)7(4-12)14-8(5)15-9/h5-8,12-13H,2-4H2,1H3,(H,10,11)/t5-,6-,7-,8-/m1/s1
InChIKeyWYAROEYZBMXNIZ-WCTZXXKLSA-N
XLogP-0.46
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-2-ethylimino-5-[(1R)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607189
(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
(3aR,5R,6R,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137083587
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
2-ethylimino-5-(hydroxymethyl)-7-methoxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137157047
2-methylimino-5-(3,3,3-trifluoropropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137072527
(3aS,5R,6S,7R,7aS)-5-(hydroxymethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247208
(3aR,5R,6S,7R,7aR)-5-(ethylaminomethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol;hydrochloride
CID 136626119
[(5R,6S,7R)-6,7-diacetyloxy-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 135907982
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
2-ethylimino-5-(trityloxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137153874

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (CID 137252683) is (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is CC/N=C1/N[C@@H]2C[C@@H](O)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is WYAROEYZBMXNIZ-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-10-9-11-5-3-6(13)7(4-12)14-8(5)15-9/h5-8,12-13H,2-4H2,1H3,(H,10,11)/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
(3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol has a molecular weight of 232.30 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 137252683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).