(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C13H14F2N2OS — CID 70229637

IUPAC(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccccc3F)COC[C@@H](F)C2CS1
InChIInChI=1S/C13H14F2N2OS/c14-10-4-2-1-3-8(10)13-7-18-5-11(15)9(13)6-19-12(16)17-13/h1-4,9,11H,5-7H2,(H2,16,17)/t9?,11-,13?/m1/s1
InChIKeyFRFIVNHJVRJWEK-DMLGSKKGSA-N
MW284.33 g/mol
LogP2.07
Rot. Bonds1

About (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 70229637) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID70229637
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccccc3F)COC[C@@H](F)C2CS1
InChIInChI=1S/C13H14F2N2OS/c14-10-4-2-1-3-8(10)13-7-18-5-11(15)9(13)6-19-12(16)17-13/h1-4,9,11H,5-7H2,(H2,16,17)/t9?,11-,13?/m1/s1
InChIKeyFRFIVNHJVRJWEK-DMLGSKKGSA-N
XLogP2.07
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 70229637) is (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=NC2(c3ccccc3F)COC[C@@H](F)C2CS1.
What is the InChIKey of (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is FRFIVNHJVRJWEK-DMLGSKKGSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c14-10-4-2-1-3-8(10)13-7-18-5-11(15)9(13)6-19-12(16)17-13/h1-4,9,11H,5-7H2,(H2,16,17)/t9?,11-,13?/m1/s1.
What are the key properties of (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 284.33 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 70229637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).