3-methyl-2,3-dihydro-1,3-benzothiazole-2-thione

• ChemBase ID: 108462
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: Cn1c(=S)sc2c1cccc2
• Canonical SMILES: Cn1c(=S)sc2c1cccc2
• InChI: InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
• InChIKey: IRNRNPNZAKHEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,3-benzothiazole-2-thione
• IUPAC Traditional name: 3-methyl-1,3-benzothiazole-2-thione
• Synonyms: 3-Methylbenzothiazole-2-thione; N-METHYLBENZOTHIAZOLE-2-THIONE; 3-甲基苯并噻唑-2-硫酮

Database IDs

• CAS Number: 2254-94-6
• EC Number: 218-852-9
• MDL Number: MFCD00005817
• PubChem SID: 162094415; 24896608
• PubChem CID: 75264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.743449
• LogD (pH = 7.4): 2.7434502
• Log P: 2.7434502
• Molar Refractivity: 53.8143 cm^3
• Polarizability: 20.94194 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C(lit.)

Safety Information

• RTECS: DL7000400
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H7NS2

DETAILS

MP Biomedicals - 05207437

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M30000

Application
Converts epoxides to episulfides.
Packaging
25 g in poly bottle