naphthalene-2,6-dithiol

• ChemBase ID: 15987
• Molecular Formular: C10H8S2
• Molecular Mass: 192.30052
• Monoisotopic Mass: 192.00674226
• SMILES: c1c(cc2c(c1)cc(cc2)S)S
• Canonical SMILES: Sc1ccc2c(c1)ccc(c2)S
• InChI: InChI=1S/C10H8S2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6,11-12H
• InChIKey: XMHBJPKFTZSWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,6-dithiol
• IUPAC Traditional name: naphthalene-2,6-dithiol
• Synonyms: 2,6-Naphthalenedithiol

Database IDs

• CAS Number: 96892-95-4
• MDL Number: MFCD00465086
• PubChem SID: 160979294
• PubChem CID: 13379616

CALCULATED PROPERTIES

• Acid pKa: 6.160186
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.065265
• LogD (pH = 7.4): 1.7189109
• Log P: 3.149137
• Molar Refractivity: 58.5278 cm^3
• Polarizability: 24.032726 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%