2-bromo-3-methyl-1,3-thiazol-3-ium

C4H5BrNS+ — CID 10377832

IUPAC2-bromo-3-methyl-1,3-thiazol-3-ium
SMILESC[n+]1ccsc1Br
InChIInChI=1S/C4H5BrNS/c1-6-2-3-7-4(6)5/h2-3H,1H3/q+1
InChIKeyKEFUDFMHQALCMK-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.34
Rot. Bonds

About 2-bromo-3-methyl-1,3-thiazol-3-ium

2-bromo-3-methyl-1,3-thiazol-3-ium (PubChem CID 10377832) has the molecular formula C4H5BrNS+ and a molecular weight of 179.06 g/mol. Its IUPAC name is 2-bromo-3-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-bromo-3-methyl-1,3-thiazol-3-ium
PubChem CID10377832
Molecular FormulaC4H5BrNS+
Molecular Weight179.06 g/mol
Exact Mass177.93
IUPAC Name2-bromo-3-methyl-1,3-thiazol-3-ium
SMILESC[n+]1ccsc1Br
InChIInChI=1S/C4H5BrNS/c1-6-2-3-7-4(6)5/h2-3H,1H3/q+1
InChIKeyKEFUDFMHQALCMK-UHFFFAOYSA-N
XLogP1.34
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.34
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-methyl-1,3-thiazol-3-ium?
The IUPAC name of 2-bromo-3-methyl-1,3-thiazol-3-ium (CID 10377832) is 2-bromo-3-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 2-bromo-3-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 2-bromo-3-methyl-1,3-thiazol-3-ium is C[n+]1ccsc1Br.
What is the InChIKey of 2-bromo-3-methyl-1,3-thiazol-3-ium?
The InChIKey is KEFUDFMHQALCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrNS/c1-6-2-3-7-4(6)5/h2-3H,1H3/q+1.
What are the key properties of 2-bromo-3-methyl-1,3-thiazol-3-ium?
2-bromo-3-methyl-1,3-thiazol-3-ium has a molecular weight of 179.06 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 10377832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).