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

C11H13BrN2OS2 — CID 58406053

IUPAC(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(Br)cs3)COCC[C@H]2CS1
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)/t7-,11-/m0/s1
InChIKeyMJXZDBNWYMOSOL-CPCISQLKSA-N
MW333.28 g/mol
LogP2.80
Rot. Bonds1

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

(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 58406053) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID58406053
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(Br)cs3)COCC[C@H]2CS1
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)/t7-,11-/m0/s1
InChIKeyMJXZDBNWYMOSOL-CPCISQLKSA-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 (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 58406053) is (4aR,8aR)-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 (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(Br)cs3)COCC[C@H]2CS1.
What is the InChIKey of (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is MJXZDBNWYMOSOL-CPCISQLKSA-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)/t7-,11-/m0/s1.
What are the key properties of (4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aR)-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 (4aR,8aR)-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 58406053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).