4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole

• ChemBase ID: 156650
• Molecular Formular: C8H8N2S4
• Molecular Mass: 260.42252
• Monoisotopic Mass: 259.95703227
• SMILES: Cc1csc(n1)SSc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)SSc1scc(n1)C
• InChI: InChI=1S/C8H8N2S4/c1-5-3-11-7(9-5)13-14-8-10-6(2)4-12-8/h3-4H,1-2H3
• InChIKey: PYPYUFUIUSJRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole
• IUPAC Traditional name: 4-methyl-2-[(4-methyl-1,3-thiazol-2-yl)disulfanyl]-1,3-thiazole
• Synonyms: Bis(4-methylthiazol-2-yl) disulfide; 2,2′-Dithiobis(4-methylthiazole)

Database IDs

• CAS Number: 23826-98-4
• MDL Number: MFCD00043398
• Beilstein Number: 210381
• PubChem SID: 162250787
• PubChem CID: 4067549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.52255
• LogD (pH = 7.4): 3.5225706
• Log P: 3.5225708
• Molar Refractivity: 61.0066 cm^3
• Polarizability: 25.222662 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C8H8N2S4

DETAILS

Sigma Aldrich - 43755

Other Notes
Thiol specific reagent for SH-measurement below neutral pH.; The use of a 5-membered heterocyclic disulfide permits the spectrophotometric det. of all SH-groups of malate dehydrogenase and lactate dehydrogenase without requiring their prior denaturation1