3-(2-carboxyethyl)-2-methyl-1,3-benzothiazol-3-ium bromide

3-(2-carboxyethyl)-2-methyl-1,3-benzothiazol-3-ium bromide

Formula: C11H12BrNO2S

SMILES: [Br-].CC1=[N+](CCC(O)=O)C2=CC=CC=C2S1

IUPAC: 3-(2-carboxyethyl)-2-methyl-1,3-benzothiazol-3-ium bromide

InChI: InChI=1S/C11H11NO2S.BrH/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8;/h2-5H,6-7H2,1H3;1H

Composition: C (43.72%), H (4.00%), Br (26.44%), N (4.64%), O (10.59%), S (10.61%)

Molar Mass: 302.19

Atom Count: 28

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	300.977213
Formal Charge	0
FSP3	0.27
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	CVSMVTYNERUSSW-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	68.31
Topological Polar Surface Area	41.18
Polarizability	23.69
Ring Count	2
Rotatable Bond Count	3

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Purity	LeadTime	Formula		UnitPrice
98%	<10 Days	C11H12BrNO2S		Quote Only