3-ethyl-1,3-thiazol-3-ium bromide

C5H8BrNS — CID 19905863

IUPAC3-ethyl-1,3-thiazol-3-ium bromide
SMILESCC[n+]1ccsc1.[Br-]
InChIInChI=1S/C5H8NS.BrH/c1-2-6-3-4-7-5-6;/h3-5H,2H2,1H3;1H/q+1;/p-1
InChIKeyUPPYTPMXZMPRAY-UHFFFAOYSA-M
MW194.10 g/mol
LogP-1.94
Rot. Bonds1

About 3-ethyl-1,3-thiazol-3-ium bromide

3-ethyl-1,3-thiazol-3-ium bromide (PubChem CID 19905863) has the molecular formula C5H8BrNS and a molecular weight of 194.10 g/mol. Its IUPAC name is 3-ethyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-ethyl-1,3-thiazol-3-ium bromide
PubChem CID19905863
Molecular FormulaC5H8BrNS
Molecular Weight194.10 g/mol
Exact Mass192.96
IUPAC Name3-ethyl-1,3-thiazol-3-ium bromide
SMILESCC[n+]1ccsc1.[Br-]
InChIInChI=1S/C5H8NS.BrH/c1-2-6-3-4-7-5-6;/h3-5H,2H2,1H3;1H/q+1;/p-1
InChIKeyUPPYTPMXZMPRAY-UHFFFAOYSA-M
XLogP-1.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.10
LogP ≤ 5-1.94
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 3-ethyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-ethyl-1,3-thiazol-3-ium bromide (CID 19905863) is 3-ethyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-ethyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-ethyl-1,3-thiazol-3-ium bromide is CC[n+]1ccsc1.[Br-].
What is the InChIKey of 3-ethyl-1,3-thiazol-3-ium bromide?
The InChIKey is UPPYTPMXZMPRAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8NS.BrH/c1-2-6-3-4-7-5-6;/h3-5H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-1,3-thiazol-3-ium bromide?
3-ethyl-1,3-thiazol-3-ium bromide has a molecular weight of 194.10 g/mol, XLogP of -1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 19905863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).