5-amino-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 85645
• Molecular Formular: C2H3N3S2
• Molecular Mass: 133.19532
• Monoisotopic Mass: 132.97683911
• SMILES: s1c(nnc1N)S
• Canonical SMILES: Nc1nnc(s1)S
• InChI: InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
• InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-amino-1,3,4-thiadiazole-2-thiol
• Synonyms: 2-Amino-5-mercapto-1,3,4-thiadiazole; 5-amino-1,3,4-thiadiazole-2-thiol; 5-Amino-1,3,4-thiadiazole-2-thiol; 2-Amino-5-mercapto-1,3,4-thiadiazole; 2-Amino-5-mercapto-1,3,4-thiadiazole; 5-Amino-1,3,4-thiadiazole-2-thiol; 2-氨基-5-巯基-1,3,4-噻二唑; 2-氨基-5-巯基-1,3,4-噻二唑; 5-氨基-1,3,4-噻二唑-2-硫醇

Database IDs

• CAS Number: 2349-67-9
• EC Number: 219-078-4
• MDL Number: MFCD00003108
• Beilstein Number: 81728
• PubChem SID: 24847804; 162072761
• PubChem CID: 2723847

CALCULATED PROPERTIES

• Acid pKa: 6.493155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34070203
• LogD (pH = 7.4): -0.46175906
• Log P: 0.38107315
• Molar Refractivity: 33.046 cm^3
• Polarizability: 11.564182 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.); 235-243(dec.)°C; ca 243°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold
• RTECS: XI4550000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C2H3N3S2

DETAILS

MP Biomedicals - 05213136

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 127906

Packaging
50 g in poly bottle