2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide

C11H17BrN2OS2 — CID 22671495

IUPAC2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide
SMILESCc1sc[n+](CC(=O)N2CCSCC2)c1C.[Br-]
InChIInChI=1S/C11H17N2OS2.BrH/c1-9-10(2)16-8-13(9)7-11(14)12-3-5-15-6-4-12;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyHALVBIFIRDXSQN-UHFFFAOYSA-M
MW337.31 g/mol
LogP-1.77
Rot. Bonds2

About 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide

2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide (PubChem CID 22671495) has the molecular formula C11H17BrN2OS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide
PubChem CID22671495
Molecular FormulaC11H17BrN2OS2
Molecular Weight337.31 g/mol
Exact Mass336.00
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide
SMILESCc1sc[n+](CC(=O)N2CCSCC2)c1C.[Br-]
InChIInChI=1S/C11H17N2OS2.BrH/c1-9-10(2)16-8-13(9)7-11(14)12-3-5-15-6-4-12;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
InChIKeyHALVBIFIRDXSQN-UHFFFAOYSA-M
XLogP-1.77
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide (CID 22671495) is 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide is Cc1sc[n+](CC(=O)N2CCSCC2)c1C.[Br-].
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide?
The InChIKey is HALVBIFIRDXSQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2OS2.BrH/c1-9-10(2)16-8-13(9)7-11(14)12-3-5-15-6-4-12;/h8H,3-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide?
2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide has a molecular weight of 337.31 g/mol, XLogP of -1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-thiomorpholin-4-ylethanone bromide is sourced from PubChem (CID 22671495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).