(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

C10H18N2O3S — CID 136607189

IUPAC(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
SMILESCC/N=C1/N[C@@H]2C[C@H](O)[C@@H]([C@@H](C)O)O[C@@H]2S1
InChIInChI=1S/C10H18N2O3S/c1-3-11-10-12-6-4-7(14)8(5(2)13)15-9(6)16-10/h5-9,13-14H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyRDSKELZKZXOPKR-SYHAXYEDSA-N
MW246.33 g/mol
LogP-0.08
Rot. Bonds2

About (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

(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 (PubChem CID 136607189) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136607189
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name(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
SMILESCC/N=C1/N[C@@H]2C[C@H](O)[C@@H]([C@@H](C)O)O[C@@H]2S1
InChIInChI=1S/C10H18N2O3S/c1-3-11-10-12-6-4-7(14)8(5(2)13)15-9(6)16-10/h5-9,13-14H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyRDSKELZKZXOPKR-SYHAXYEDSA-N
XLogP-0.08
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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,6R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137252683
(3aR,5R,6R,7S,7aR)-2-ethylimino-7-fluoro-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137176883
(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
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137161784
2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137047851
(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
5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506848
2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137155405
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,7S,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137030248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/N=C1/N[C@@H]2C[C@H](O)[C@@H]([C@@H](C)O)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is RDSKELZKZXOPKR-SYHAXYEDSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-3-11-10-12-6-4-7(14)8(5(2)13)15-9(6)16-10/h5-9,13-14H,3-4H2,1-2H3,(H,11,12)/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 246.33 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136607189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).