2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide

C6H10BrNO2S — CID 172746578

IUPAC2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide
SMILESCC1=CSC[NH+]1CC(=O)O.[Br-]
InChIInChI=1S/C6H9NO2S.BrH/c1-5-3-10-4-7(5)2-6(8)9;/h3H,2,4H2,1H3,(H,8,9);1H
InChIKeyJUNZEYXXFRAWSG-UHFFFAOYSA-N
MW240.12 g/mol
LogP-3.47
Rot. Bonds2

About 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide

2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide (PubChem CID 172746578) has the molecular formula C6H10BrNO2S and a molecular weight of 240.12 g/mol. Its IUPAC name is 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide
PubChem CID172746578
Molecular FormulaC6H10BrNO2S
Molecular Weight240.12 g/mol
Exact Mass238.96
IUPAC Name2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide
SMILESCC1=CSC[NH+]1CC(=O)O.[Br-]
InChIInChI=1S/C6H9NO2S.BrH/c1-5-3-10-4-7(5)2-6(8)9;/h3H,2,4H2,1H3,(H,8,9);1H
InChIKeyJUNZEYXXFRAWSG-UHFFFAOYSA-N
XLogP-3.47
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide?
The IUPAC name of 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide (CID 172746578) is 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide.
What is the SMILES notation for 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide?
The canonical SMILES for 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide is CC1=CSC[NH+]1CC(=O)O.[Br-].
What is the InChIKey of 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide?
The InChIKey is JUNZEYXXFRAWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S.BrH/c1-5-3-10-4-7(5)2-6(8)9;/h3H,2,4H2,1H3,(H,8,9);1H.
What are the key properties of 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide?
2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide has a molecular weight of 240.12 g/mol, XLogP of -3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3-dihydro-1,3-thiazol-3-ium-3-yl)acetic acid bromide is sourced from PubChem (CID 172746578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).