5-(ethylsulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 77246
• Molecular Formular: C4H7N3S2
• Molecular Mass: 161.24848
• Monoisotopic Mass: 161.00813924
• SMILES: s1c(nnc1N)SCC
• Canonical SMILES: CCSc1nnc(s1)N
• InChI: InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)
• InChIKey: VWRHSNKTSSIMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylsulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(ethylsulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Ethylsulphanyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(ethylmercapto)-1,3,4-thiadiazole; 2-Amino-5-(ethylthio)-1,3,4-thiadiazole; 2-Amino-5-(ethylthio)-1,3,4-thiadiazole; 5-(ethylthio)-1,3,4-thiadiazol-2-amine; 5-(Ethylthio)-1,3,4-thiadiazole-2-amine; 2-Amino-5-ethylthio-1,3,4-thiadiazole; 2-氨基-5-乙硫基 1,3,4-噻二唑; 2-氨基-5-(乙基硫代)-1,3,4-噻二唑

Database IDs

• CAS Number: 25660-70-2
• EC Number: 247-169-9
• MDL Number: MFCD00040401
• PubChem SID: 24860248; 162042119
• PubChem CID: 101459

CALCULATED PROPERTIES

• Acid pKa: 14.497785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1691113
• LogD (pH = 7.4): 1.169113
• Log P: 1.169113
• Molar Refractivity: 42.5929 cm^3
• Polarizability: 15.201726 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C; 133-136°C; 135-137 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 99%
• Empirical Formula (Hill Notation): C4H7N3S2

DETAILS

Sigma Aldrich - 334669

Packaging
5 g in glass bottle