5-(methylsulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 9782
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: n1nc([nH]n1)SC
• Canonical SMILES: CSc1nnn[nH]1
• InChI: InChI=1S/C2H4N4S/c1-7-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
• InChIKey: ZBXNFTFKKOSPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(methylsulfanyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(Methylthio)-1H-tetrazole; 5-(Methylsulphanyl)-1H-tetrazole; 5-(Methylthio)-1H-tetrazole; 5-Methylthio-1H-tetrazole; 5-(甲硫基)-1H-四唑

Database IDs

• CAS Number: 29515-99-9
• MDL Number: MFCD00068726
• PubChem SID: 24868397; 160973089
• PubChem CID: 97664

CALCULATED PROPERTIES

• Acid pKa: 3.4209383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9464358
• LogD (pH = 7.4): -1.0684264
• Log P: 0.5415028
• Molar Refractivity: 30.5508 cm^3
• Polarizability: 10.392879 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.); 149-152°C; 150-151°C(dec)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%
• Empirical Formula (Hill Notation): C2H4N4S

DETAILS

Sigma Aldrich - 448257

Packaging
1, 10 g in glass bottle