[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite

C13H11Cl2FN2O4S — CID 145024053

About [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite

[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite (PubChem CID 145024053) has the molecular formula C13H11Cl2FN2O4S and a molecular weight of 381.21 g/mol. Its IUPAC name is [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
• PubChem CID: 145024053
• Molecular Formula: C13H11Cl2FN2O4S
• Molecular Weight: 381.21 g/mol
• Exact Mass: 379.98
• IUPAC Name: [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite
• SMILES: O[C@@H]1COC2[C@H](Oc3cc4nc(Cl)c(Cl)cc4n3SF)CO[C@@H]21
• InChI: InChI=1S/C13H11Cl2FN2O4S/c14-5-1-7-6(17-13(5)15)2-10(18(7)23-16)22-9-4-21-11-8(19)3-20-12(9)11/h1-2,8-9,11-12,19H,3-4H2/t8-,9-,11-,12?/m1/s1
• InChIKey: PTAIKTWEZUURDT-NGDGXVTOSA-N
• XLogP: 2.63
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.21
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

The IUPAC name of [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite (CID 145024053) is [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite.

What is the SMILES notation for [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

The canonical SMILES for [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite is O[C@@H]1COC2[C@H](Oc3cc4nc(Cl)c(Cl)cc4n3SF)CO[C@@H]21.

What is the InChIKey of [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

The InChIKey is PTAIKTWEZUURDT-NGDGXVTOSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O4S/c14-5-1-7-6(17-13(5)15)2-10(18(7)23-16)22-9-4-21-11-8(19)3-20-12(9)11/h1-2,8-9,11-12,19H,3-4H2/t8-,9-,11-,12?/m1/s1.

What are the key properties of [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite?

[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 381.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5,6-dichloropyrrolo[3,2-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 145024053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).