(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

C9H16N2O3S — CID 136661808

IUPAC(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
SMILESCC[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16N2O3S/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyJUIIABZGDNXDCC-FMDGEEDCSA-N
MW232.30 g/mol
LogP-0.47
Rot. Bonds1

About (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

(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 (PubChem CID 136661808) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136661808
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name(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
SMILESCC[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16N2O3S/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyJUIIABZGDNXDCC-FMDGEEDCSA-N
XLogP-0.47
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is JUIIABZGDNXDCC-FMDGEEDCSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 232.30 g/mol, XLogP of -0.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136661808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).