butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide

C9H17BrN2O2S — CID 15685233

IUPACbutyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCCCOC(=O)C[N+]1=C(N)SCC1.[Br-]
InChIInChI=1S/C9H16N2O2S.BrH/c1-2-3-5-13-8(12)7-11-4-6-14-9(11)10;/h10H,2-7H2,1H3;1H
InChIKeyWISDGGUCJPIHHU-UHFFFAOYSA-N
MW297.22 g/mol
LogP-2.59
Rot. Bonds5

About butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide

butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide (PubChem CID 15685233) has the molecular formula C9H17BrN2O2S and a molecular weight of 297.22 g/mol. Its IUPAC name is butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide.

Molecular Properties

Compound Namebutyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
PubChem CID15685233
Molecular FormulaC9H17BrN2O2S
Molecular Weight297.22 g/mol
Exact Mass296.02
IUPAC Namebutyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
SMILESCCCCOC(=O)C[N+]1=C(N)SCC1.[Br-]
InChIInChI=1S/C9H16N2O2S.BrH/c1-2-3-5-13-8(12)7-11-4-6-14-9(11)10;/h10H,2-7H2,1H3;1H
InChIKeyWISDGGUCJPIHHU-UHFFFAOYSA-N
XLogP-2.59
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The IUPAC name of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide (CID 15685233) is butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide.
What is the SMILES notation for butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The canonical SMILES for butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide is CCCCOC(=O)C[N+]1=C(N)SCC1.[Br-].
What is the InChIKey of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
The InChIKey is WISDGGUCJPIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.BrH/c1-2-3-5-13-8(12)7-11-4-6-14-9(11)10;/h10H,2-7H2,1H3;1H.
What are the key properties of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide?
butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide has a molecular weight of 297.22 g/mol, XLogP of -2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide is sourced from PubChem (CID 15685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).