5-methyl-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 112457
• Molecular Formular: C3H4N2S2
• Molecular Mass: 132.20726
• Monoisotopic Mass: 131.98159014
• SMILES: Cc1n[nH]c(=S)s1
• Canonical SMILES: Cc1n[nH]c(=S)s1
• 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-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 5-methyl-3H-1,3,4-thiadiazole-2-thione
• Synonyms: 2-MERCATO-5-METHYL-1,3,4-THIADIAZOLE

Database IDs

• CAS Number: 29490-19-5
• EC Number: 249-667-1
• PubChem SID: 162097647
• PubChem CID: 1810203

CALCULATED PROPERTIES

• Acid pKa: 7.528008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.136981
• LogD (pH = 7.4): 0.93426013
• Log P: 1.1406007
• Molar Refractivity: 35.65 cm^3
• Polarizability: 13.939725 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39