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

• ChemBase ID: 232626
• Molecular Formular: C13H10N2S3
• Molecular Mass: 290.4269
• Monoisotopic Mass: 290.00061133
• SMILES: s1c(nnc1S)SCc1c2c(ccc1)cccc2
• Canonical SMILES: Sc1nnc(s1)SCc1cccc2c1cccc2
• InChI: InChI=1S/C13H10N2S3/c16-12-14-15-13(18-12)17-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,14,16)
• InChIKey: KWHDYVOORZSSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04122714
• PubChem SID: 164288536
• PubChem CID: 2060618

CALCULATED PROPERTIES

• Acid pKa: 7.1156764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4383855
• LogD (pH = 7.4): 4.012578
• Log P: 4.448388
• Molar Refractivity: 82.2165 cm^3
• Polarizability: 32.343124 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.902

Product Information

• Purity: 95%