methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide

C6H8BrNO2S — CID 22220633

IUPACmethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCOC(=O)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C6H8NO2S.BrH/c1-9-6(8)4-7-2-3-10-5-7;/h2-3,5H,4H2,1H3;1H/q+1;/p-1
InChIKeyKQMCZYWNZDCUIU-UHFFFAOYSA-M
MW238.11 g/mol
LogP-2.79
Rot. Bonds2

About methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide

methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 22220633) has the molecular formula C6H8BrNO2S and a molecular weight of 238.11 g/mol. Its IUPAC name is methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID22220633
Molecular FormulaC6H8BrNO2S
Molecular Weight238.11 g/mol
Exact Mass236.95
IUPAC Namemethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCOC(=O)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C6H8NO2S.BrH/c1-9-6(8)4-7-2-3-10-5-7;/h2-3,5H,4H2,1H3;1H/q+1;/p-1
InChIKeyKQMCZYWNZDCUIU-UHFFFAOYSA-M
XLogP-2.79
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 5-2.79
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 methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide (CID 22220633) is methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide is COC(=O)C[n+]1ccsc1.[Br-].
What is the InChIKey of methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is KQMCZYWNZDCUIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NO2S.BrH/c1-9-6(8)4-7-2-3-10-5-7;/h2-3,5H,4H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide?
methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 238.11 g/mol, XLogP of -2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 22220633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).