2-(methylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 146396
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: CSc1nc2ccccc2s1
• Canonical SMILES: CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
• InChIKey: UTBVIMLZIRIFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(methylthio)benzothiazole
• Synonyms: 2-(Methylthio)benzothiazole; 2-(Methylthio)benzo[d]thiazole; 2-(甲硫基)苯并噻唑

Database IDs

• CAS Number: 615-22-5
• EC Number: 210-417-1
• MDL Number: MFCD00005784
• PubChem SID: 24850249; 162240593
• PubChem CID: 11989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4259212
• LogD (pH = 7.4): 3.4259386
• Log P: 3.4259388
• Molar Refractivity: 49.3609 cm^3
• Polarizability: 20.55027 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 15-36/37/38
• Safety Statements: 26-36-43
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H7NS2

DETAILS

Sigma Aldrich - 168653

Packaging
50, 250 g in glass bottle