5-[(cyclopropylmethyl)sulfanyl]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 102005
• Molecular Formular: C6H8N2S3
• Molecular Mass: 204.33612
• Monoisotopic Mass: 203.98496127
• SMILES: s1c(nnc1S)SCC1CC1
• Canonical SMILES: Sc1nnc(s1)SCC1CC1
• InChI: InChI=1S/C6H8N2S3/c9-5-7-8-6(11-5)10-3-4-1-2-4/h4H,1-3H2,(H,7,9)
• InChIKey: RRISNQKVUMJONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(cyclopropylmethyl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(cyclopropylmethyl)sulfanyl]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(cyclopropylmethyl)thio]-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 175277-92-6
• MDL Number: MFCD00052531
• PubChem SID: 162089590
• PubChem CID: 2747559

CALCULATED PROPERTIES

• Polarizability: 20.072079 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.6841526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.48855
• LogD (pH = 7.4): 1.800053
• Log P: 2.5150156
• Molar Refractivity: 53.0957 cm^3

PROPERTIES

Product Information

• Purity: 97%