5-chloro-1,3-benzothiazole-2-thiol

• ChemBase ID: 101885
• Molecular Formular: C7H4ClNS2
• Molecular Mass: 201.69636
• Monoisotopic Mass: 200.94736881
• SMILES: n1c(sc2c1cc(cc2)Cl)S
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)S
• InChI: InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: NKYDKCVZNMNZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5-chloro-1,3-benzothiazole-2-thiol
• Synonyms: 5-Chloro-2-mercaptobenzothiazole; CMBT; 5-Chloro-2-benzothiazolethiol; 5-Chloro-2-mercaptobenzothiazole; 5-chloro-1,3-benzothiazole-2-thiol; 2-巯基-5-氯苯并噻唑; 5-氯-2-巯基苯并噻唑

Database IDs

• CAS Number: 5331-91-9; 1849-65-6
• EC Number: 226-235-0
• MDL Number: MFCD00005783
• PubChem SID: 24847675; 162088002
• PubChem CID: 2723842

CALCULATED PROPERTIES

• Acid pKa: 6.835052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4760828
• LogD (pH = 7.4): 2.881435
• Log P: 3.4949737
• Molar Refractivity: 49.4166 cm^3
• Polarizability: 20.559752 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200 °C(lit.); 198-200°C

Safety Information

• RTECS: DL6490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90%; 95%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7H4ClNS2

DETAILS

Sigma Aldrich - 125571

Application
Found to be more sensitive than DHB for analysis of high mannose N-linked glycans. Used in analysis of peptidoglycan muropeptides.
Packaging
5, 10 g in glass bottle
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry