(4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C12H12F2N2OS — CID 118732790

IUPAC(4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)COC[C@H]2CS1
InChIInChI=1S/C12H12F2N2OS/c13-8-1-2-9(10(14)3-8)12-6-17-4-7(12)5-18-11(15)16-12/h1-3,7H,4-6H2,(H2,15,16)/t7-,12-/m0/s1
InChIKeyPKKALIJXXMXWQH-MADCSZMMSA-N
MW270.30 g/mol
LogP1.87
Rot. Bonds1

About (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 118732790) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID118732790
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name(4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)COC[C@H]2CS1
InChIInChI=1S/C12H12F2N2OS/c13-8-1-2-9(10(14)3-8)12-6-17-4-7(12)5-18-11(15)16-12/h1-3,7H,4-6H2,(H2,15,16)/t7-,12-/m0/s1
InChIKeyPKKALIJXXMXWQH-MADCSZMMSA-N
XLogP1.87
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 118732790) is (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)cc3F)COC[C@H]2CS1.
What is the InChIKey of (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is PKKALIJXXMXWQH-MADCSZMMSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c13-8-1-2-9(10(14)3-8)12-6-17-4-7(12)5-18-11(15)16-12/h1-3,7H,4-6H2,(H2,15,16)/t7-,12-/m0/s1.
What are the key properties of (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 270.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-7a-(2,4-difluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 118732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).