thieno[3,2-b]thiophene-2-carbohydrazide

• ChemBase ID: 43265
• Molecular Formular: C7H6N2OS2
• Molecular Mass: 198.26534
• Monoisotopic Mass: 197.99215482
• SMILES: s1c(C(=O)NN)cc2c1ccs2
• Canonical SMILES: NNC(=O)c1sc2c(c1)scc2
• InChI: InChI=1S/C7H6N2OS2/c8-9-7(10)6-3-5-4(12-6)1-2-11-5/h1-3H,8H2,(H,9,10)
• InChIKey: GLEYHEKHGPYQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]thiophene-2-carbohydrazide
• IUPAC Traditional name: thieno[3,2-b]thiophene-2-carbohydrazide
• Synonyms: Thieno[3,2-b]thiophene-2-carbohydrazide

Database IDs

• CAS Number: 685114-87-8
• MDL Number: MFCD04112097
• PubChem SID: 162048028
• PubChem CID: 2739789

CALCULATED PROPERTIES

• Acid pKa: 13.56492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4218597
• LogD (pH = 7.4): 1.4224153
• Log P: 1.4224226
• Molar Refractivity: 49.6346 cm^3
• Polarizability: 19.466972 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%