[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol

C14H16F2N2O2S — CID 71268858

IUPAC[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C14H16F2N2O2S/c15-9-1-2-11(12(16)4-9)14-7-20-10(5-19)3-8(14)6-21-13(17)18-14/h1-2,4,8,10,19H,3,5-7H2,(H2,17,18)/t8-,10+,14-/m0/s1
InChIKeyXWTBXUVJQZBSOM-HNXYLICVSA-N
MW314.36 g/mol
LogP1.62
Rot. Bonds2

About [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol

[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol (PubChem CID 71268858) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
PubChem CID71268858
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C14H16F2N2O2S/c15-9-1-2-11(12(16)4-9)14-7-20-10(5-19)3-8(14)6-21-13(17)18-14/h1-2,4,8,10,19H,3,5-7H2,(H2,17,18)/t8-,10+,14-/m0/s1
InChIKeyXWTBXUVJQZBSOM-HNXYLICVSA-N
XLogP1.62
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The IUPAC name of [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol (CID 71268858) is [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol.
What is the SMILES notation for [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The canonical SMILES for [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The InChIKey is XWTBXUVJQZBSOM-HNXYLICVSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c15-9-1-2-11(12(16)4-9)14-7-20-10(5-19)3-8(14)6-21-13(17)18-14/h1-2,4,8,10,19H,3,5-7H2,(H2,17,18)/t8-,10+,14-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol has a molecular weight of 314.36 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol is sourced from PubChem (CID 71268858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).