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

• ChemBase ID: 92862
• Molecular Formular: C3H4N2S2
• Molecular Mass: 132.20726
• Monoisotopic Mass: 131.98159014
• SMILES: n1c(sc(n1)S)C
• Canonical SMILES: Cc1nnc(s1)S
• InChI: InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
• InChIKey: FPVUWZFFEGYCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-methyl-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-Methyl-1,3,4-thiadiazole-2-thiol; 2-Mercapto-5-methyl-1,3,4-thiadiazole; 2-Mercapto-5-methyl-1,3,4-thiadiazole; 5-Methyl-1,3,4-thiadiazole-2-thiol; 5-Methyl-1,3,4-thiadiazole-2-thiol; 2-巯基-5-甲基-1,3,4-噻二唑; 2-巯基-5-甲基-1,3,4-噻二唑; 5-甲基-1,3,4-噻二唑-2-硫醇

Database IDs

• CAS Number: 29490-19-5
• EC Number: 249-667-1
• MDL Number: MFCD00038349
• Beilstein Number: 606663
• PubChem SID: 24851168; 162079560
• PubChem CID: 1810203

CALCULATED PROPERTIES

• Acid pKa: 6.461498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60554874
• LogD (pH = 7.4): -0.21473698
• Log P: 0.64881384
• Molar Refractivity: 33.313 cm^3
• Polarizability: 12.141561 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C; 182-189°C; 188-189 °C(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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: 99%
• Empirical Formula (Hill Notation): C3H4N2S2

DETAILS

Sigma Aldrich - 188573

Packaging
25 g in glass bottle