naphthalene-2,7-dithiol

• ChemBase ID: 15985
• Molecular Formular: C10H8S2
• Molecular Mass: 192.30052
• Monoisotopic Mass: 192.00674226
• SMILES: c1(ccc2c(c1)cc(cc2)S)S
• Canonical SMILES: Sc1ccc2c(c1)cc(cc2)S
• InChI: InChI=1S/C10H8S2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H
• InChIKey: INUVVGTZMFIDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,7-dithiol
• IUPAC Traditional name: naphthalene-2,7-dithiol
• Synonyms: 2,7-Naphthalenedithiol

Database IDs

• CAS Number: 71977-56-5
• MDL Number: MFCD00068910
• PubChem SID: 160979292
• PubChem CID: 13379617

CALCULATED PROPERTIES

• Acid pKa: 6.1598096
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0651958
• LogD (pH = 7.4): 1.7181069
• Log P: 3.149137
• Molar Refractivity: 58.5278 cm^3
• Polarizability: 24.032736 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%