(3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol

C8H11F3N2O2S — CID 74222121

IUPAC(3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESCNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1
InChIInChI=1S/C8H11F3N2O2S/c1-12-8-13-3-2(9)4(14)5(6(10)11)16-7(3)15-8/h2-7,14H,1H3,(H,12,13)/t2-,3+,4-,5-,7-/m0/s1
InChIKeyGCPIGPCFFXDKST-RUPLCCJZSA-N
MW256.25 g/mol
LogP0.37
Rot. Bonds1

About (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol

(3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol (PubChem CID 74222121) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
PubChem CID74222121
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name(3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESCNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1
InChIInChI=1S/C8H11F3N2O2S/c1-12-8-13-3-2(9)4(14)5(6(10)11)16-7(3)15-8/h2-7,14H,1H3,(H,12,13)/t2-,3+,4-,5-,7-/m0/s1
InChIKeyGCPIGPCFFXDKST-RUPLCCJZSA-N
XLogP0.37
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The IUPAC name of (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol (CID 74222121) is (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol.
What is the SMILES notation for (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The canonical SMILES for (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol is CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)S[C@@H]2O1.
What is the InChIKey of (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The InChIKey is GCPIGPCFFXDKST-RUPLCCJZSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c1-12-8-13-3-2(9)4(14)5(6(10)11)16-7(3)15-8/h2-7,14H,1H3,(H,12,13)/t2-,3+,4-,5-,7-/m0/s1.
What are the key properties of (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
(3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol has a molecular weight of 256.25 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7S,7aR)-5-(difluoromethyl)-7-fluoro-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol is sourced from PubChem (CID 74222121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).