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

C13H15FN2OS — CID 58406002

IUPAC(4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)COCC[C@H]2CS1
InChIInChI=1S/C13H15FN2OS/c14-11-4-2-1-3-10(11)13-8-17-6-5-9(13)7-18-12(15)16-13/h1-4,9H,5-8H2,(H2,15,16)/t9-,13-/m0/s1
InChIKeyWTXBHLMRVJGNPZ-ZANVPECISA-N
MW266.34 g/mol
LogP2.12
Rot. Bonds1

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

(4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 58406002) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID58406002
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name(4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)COCC[C@H]2CS1
InChIInChI=1S/C13H15FN2OS/c14-11-4-2-1-3-10(11)13-8-17-6-5-9(13)7-18-12(15)16-13/h1-4,9H,5-8H2,(H2,15,16)/t9-,13-/m0/s1
InChIKeyWTXBHLMRVJGNPZ-ZANVPECISA-N
XLogP2.12
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 58406002) is (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)COCC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is WTXBHLMRVJGNPZ-ZANVPECISA-N. The full InChI is InChI=1S/C13H15FN2OS/c14-11-4-2-1-3-10(11)13-8-17-6-5-9(13)7-18-12(15)16-13/h1-4,9H,5-8H2,(H2,15,16)/t9-,13-/m0/s1.
What are the key properties of (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 266.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 58406002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).