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

C8H12F2N2O2S — CID 74222119

IUPAC(3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-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](CF)S[C@@H]2O1
InChIInChI=1S/C8H12F2N2O2S/c1-11-8-12-5-4(10)6(13)3(2-9)15-7(5)14-8/h3-7,13H,2H2,1H3,(H,11,12)/t3-,4-,5-,6-,7+/m1/s1
InChIKeyXTOHHFAZZIZQDF-GKHCUFPYSA-N
MW238.26 g/mol
LogP0.07
Rot. Bonds1

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

(3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol (PubChem CID 74222119) has the molecular formula C8H12F2N2O2S and a molecular weight of 238.26 g/mol. Its IUPAC name is (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
PubChem CID74222119
Molecular FormulaC8H12F2N2O2S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name(3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-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](CF)S[C@@H]2O1
InChIInChI=1S/C8H12F2N2O2S/c1-11-8-12-5-4(10)6(13)3(2-9)15-7(5)14-8/h3-7,13H,2H2,1H3,(H,11,12)/t3-,4-,5-,6-,7+/m1/s1
InChIKeyXTOHHFAZZIZQDF-GKHCUFPYSA-N
XLogP0.07
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-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,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The IUPAC name of (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol (CID 74222119) is (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-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,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The canonical SMILES for (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-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](CF)S[C@@H]2O1.
What is the InChIKey of (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The InChIKey is XTOHHFAZZIZQDF-GKHCUFPYSA-N. The full InChI is InChI=1S/C8H12F2N2O2S/c1-11-8-12-5-4(10)6(13)3(2-9)15-7(5)14-8/h3-7,13H,2H2,1H3,(H,11,12)/t3-,4-,5-,6-,7+/m1/s1.
What are the key properties of (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
(3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol has a molecular weight of 238.26 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7R,7aR)-7-fluoro-5-(fluoromethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol is sourced from PubChem (CID 74222119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).