(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

C10H17FN2O2S — CID 136619334

IUPAC(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESCCC/N=C1/N[C@H]2[C@H](O[C@H](CF)C[C@@H]2O)S1
InChIInChI=1S/C10H17FN2O2S/c1-2-3-12-10-13-8-7(14)4-6(5-11)15-9(8)16-10/h6-9,14H,2-5H2,1H3,(H,12,13)/t6-,7-,8+,9+/m0/s1
InChIKeyFAMOXUPJJCBWLC-RBXMUDONSA-N
MW248.32 g/mol
LogP0.90
Rot. Bonds3

About (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol

(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (PubChem CID 136619334) has the molecular formula C10H17FN2O2S and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.

Molecular Properties

Compound Name(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
PubChem CID136619334
Molecular FormulaC10H17FN2O2S
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
SMILESCCC/N=C1/N[C@H]2[C@H](O[C@H](CF)C[C@@H]2O)S1
InChIInChI=1S/C10H17FN2O2S/c1-2-3-12-10-13-8-7(14)4-6(5-11)15-9(8)16-10/h6-9,14H,2-5H2,1H3,(H,12,13)/t6-,7-,8+,9+/m0/s1
InChIKeyFAMOXUPJJCBWLC-RBXMUDONSA-N
XLogP0.90
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol with MolForge

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Related Compounds

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(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136416820
2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
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(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 57520940
(3aR,5S,6S,7R,7aR)-2-(ethylamino)-5-(fluoromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57520942
(3aR,5S,6S,7R,7aR)-5-(fluoromethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521037
(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(propylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 57521134
(3aR,5R,6S,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136416802
(3aR,5R,6S,7R,7aR)-2-ethylimino-5-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136416815
CID 136416829
CID 136416829
CID 136416830
CID 136416830

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The IUPAC name of (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol (CID 136619334) is (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol.
What is the SMILES notation for (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The canonical SMILES for (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is CCC/N=C1/N[C@H]2[C@H](O[C@H](CF)C[C@@H]2O)S1.
What is the InChIKey of (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
The InChIKey is FAMOXUPJJCBWLC-RBXMUDONSA-N. The full InChI is InChI=1S/C10H17FN2O2S/c1-2-3-12-10-13-8-7(14)4-6(5-11)15-9(8)16-10/h6-9,14H,2-5H2,1H3,(H,12,13)/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol?
(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol has a molecular weight of 248.32 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol is sourced from PubChem (CID 136619334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).