2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium

C6H11BrNS+ — CID 156902732

IUPAC2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC[N+]1=C(Br)SCC1C
InChIInChI=1S/C6H11BrNS/c1-3-8-5(2)4-9-6(8)7/h5H,3-4H2,1-2H3/q+1
InChIKeyZWHUULCRQZOMDR-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.90
Rot. Bonds1

About 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium

2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 156902732) has the molecular formula C6H11BrNS+ and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID156902732
Molecular FormulaC6H11BrNS+
Molecular Weight209.13 g/mol
Exact Mass207.98
IUPAC Name2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC[N+]1=C(Br)SCC1C
InChIInChI=1S/C6H11BrNS/c1-3-8-5(2)4-9-6(8)7/h5H,3-4H2,1-2H3/q+1
InChIKeyZWHUULCRQZOMDR-UHFFFAOYSA-N
XLogP1.90
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 156902732) is 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium is CC[N+]1=C(Br)SCC1C.
What is the InChIKey of 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is ZWHUULCRQZOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrNS/c1-3-8-5(2)4-9-6(8)7/h5H,3-4H2,1-2H3/q+1.
What are the key properties of 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium?
2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 209.13 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 156902732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).