3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide

C9H17BrN2S — CID 57375408

IUPAC3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide
SMILESBr.[H]/N=C1\SC(CC)CC2CCCN12
InChIInChI=1S/C9H16N2S.BrH/c1-2-8-6-7-4-3-5-11(7)9(10)12-8;/h7-8,10H,2-6H2,1H3;1H/b10-9-;
InChIKeyFQQSQDGNCHUQFD-KVVVOXFISA-N
MW265.22 g/mol
LogP2.88
Rot. Bonds1

About 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide

3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide (PubChem CID 57375408) has the molecular formula C9H17BrN2S and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide.

Molecular Properties

Compound Name3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide
PubChem CID57375408
Molecular FormulaC9H17BrN2S
Molecular Weight265.22 g/mol
Exact Mass264.03
IUPAC Name3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide
SMILESBr.[H]/N=C1\SC(CC)CC2CCCN12
InChIInChI=1S/C9H16N2S.BrH/c1-2-8-6-7-4-3-5-11(7)9(10)12-8;/h7-8,10H,2-6H2,1H3;1H/b10-9-;
InChIKeyFQQSQDGNCHUQFD-KVVVOXFISA-N
XLogP2.88
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide?
The IUPAC name of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide (CID 57375408) is 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide.
What is the SMILES notation for 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide?
The canonical SMILES for 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide is Br.[H]/N=C1\SC(CC)CC2CCCN12.
What is the InChIKey of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide?
The InChIKey is FQQSQDGNCHUQFD-KVVVOXFISA-N. The full InChI is InChI=1S/C9H16N2S.BrH/c1-2-8-6-7-4-3-5-11(7)9(10)12-8;/h7-8,10H,2-6H2,1H3;1H/b10-9-;.
What are the key properties of 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide?
3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide has a molecular weight of 265.22 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]thiazin-1-imine;hydrobromide is sourced from PubChem (CID 57375408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).