5-(methylsulfanyl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 9781
• Molecular Formular: C3H4N2S3
• Molecular Mass: 164.27226
• Monoisotopic Mass: 163.95366114
• SMILES: s1c(S)nnc1SC
• Canonical SMILES: CSc1nnc(s1)S
• InChI: InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)
• InChIKey: CFWGYKRJMYXYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(methylsulfanyl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(Methylthio)-1,3,4-thiadiazole-2-thiol; 2-Mercapto-5-methylmercapto-1,3,4-thiadiazole; 5-Methylthio-1,3,4-thiadiazole-2-thiol; 5-甲基硫代-1,3,4-噻二唑-2-硫醇; 5-甲硫基-1,3,4-噻二唑-2-硫醇

Database IDs

• CAS Number: 6264-40-0
• EC Number: 228-423-8
• MDL Number: MFCD00051648
• Beilstein Number: 4009
• PubChem SID: 24877766; 160973088
• PubChem CID: 1241233

CALCULATED PROPERTIES

• Acid pKa: 6.288703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7754006
• LogD (pH = 7.4): 0.8660479
• Log P: 1.8382162
• Molar Refractivity: 41.1045 cm^3
• Polarizability: 15.299807 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 134-139°C; 138-141 °C(lit.)

Safety Information

• Storage Warning: Irritant; STENCH
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C3H4N2S3

DETAILS

Sigma Aldrich - 530654

Packaging
5 g in glass bottle