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

C15H18F2N2OS — CID 118732791

IUPAC(4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C15H18F2N2OS/c1-2-11-5-9-7-21-14(18)19-15(9,8-20-11)12-4-3-10(16)6-13(12)17/h3-4,6,9,11H,2,5,7-8H2,1H3,(H2,18,19)/t9-,11-,15-/m0/s1
InChIKeyLLMQRTLFGJQYQQ-ZSGNIPIJSA-N
MW312.38 g/mol
LogP3.04
Rot. Bonds2

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

(4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 118732791) has the molecular formula C15H18F2N2OS and a molecular weight of 312.38 g/mol. Its IUPAC name is (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID118732791
Molecular FormulaC15H18F2N2OS
Molecular Weight312.38 g/mol
Exact Mass312.11
IUPAC Name(4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C15H18F2N2OS/c1-2-11-5-9-7-21-14(18)19-15(9,8-20-11)12-4-3-10(16)6-13(12)17/h3-4,6,9,11H,2,5,7-8H2,1H3,(H2,18,19)/t9-,11-,15-/m0/s1
InChIKeyLLMQRTLFGJQYQQ-ZSGNIPIJSA-N
XLogP3.04
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 118732791) is (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is CC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1.
What is the InChIKey of (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is LLMQRTLFGJQYQQ-ZSGNIPIJSA-N. The full InChI is InChI=1S/C15H18F2N2OS/c1-2-11-5-9-7-21-14(18)19-15(9,8-20-11)12-4-3-10(16)6-13(12)17/h3-4,6,9,11H,2,5,7-8H2,1H3,(H2,18,19)/t9-,11-,15-/m0/s1.
What are the key properties of (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 312.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-8a-(2,4-difluorophenyl)-6-ethyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 118732791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).