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

C11H13BrN2OS2 — CID 68586464

IUPAC8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(Br)cs3)COCCC2CS1
InChIInChI=1S/C11H13BrN2OS2/c12-8-3-9(16-5-8)11-6-15-2-1-7(11)4-17-10(13)14-11/h3,5,7H,1-2,4,6H2,(H2,13,14)
InChIKeyMJXZDBNWYMOSOL-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.80
Rot. Bonds1

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

8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 68586464) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID68586464
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3cc(Br)cs3)COCCC2CS1
InChIInChI=1S/C11H13BrN2OS2/c12-8-3-9(16-5-8)11-6-15-2-1-7(11)4-17-10(13)14-11/h3,5,7H,1-2,4,6H2,(H2,13,14)
InChIKeyMJXZDBNWYMOSOL-UHFFFAOYSA-N
XLogP2.80
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 68586464) is 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=NC2(c3cc(Br)cs3)COCCC2CS1.
What is the InChIKey of 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is MJXZDBNWYMOSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c12-8-3-9(16-5-8)11-6-15-2-1-7(11)4-17-10(13)14-11/h3,5,7H,1-2,4,6H2,(H2,13,14).
What are the key properties of 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 333.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 68586464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).