3,14-dithia-2λ5,4λ5-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(13),5,7,9,11-pentaene-2,4-dithione

• ChemBase ID: 128547
• Molecular Formular: C10H6P2S4
• Molecular Mass: 316.362162
• Monoisotopic Mass: 315.88275745
• SMILES: S=P12SP(=S)(S1)c1c3c(cccc23)ccc1
• Canonical SMILES: S=P12SP(=S)(S1)c1c3c2cccc3ccc1
• InChI: InChI=1S/C10H6P2S4/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14,15-11)16-11/h1-6H
• InChIKey: NYHOAPMWYNAQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,14-dithia-2λ^5,4λ^5-diphosphatetracyclo[7.3.1.1^2,^4.0^5,^1^3]tetradeca-1(13),5,7,9,11-pentaene-2,4-dithione
• IUPAC Systematic name: 3,14-Dithia-2λ^5,4λ^5-diphosphatetracyclo[7.3.1.; 1^2,4.0^5,13]tetradeca-1(12),5,7,9(13),10-; pentaene-2,4-dithione
• IUPAC Traditional name: 3,14-dithia-2λ^5,4λ^5-diphosphatetracyclo[7.3.1.1^2,^4.0^5,^1^3]tetradeca-1(13),5,7,9,11-pentaene-2,4-dithione
• Synonyms: Naphthalen-1,8-diyl 1,3,2,4-dithiadiphosphetane 2,4-disulfide

Database IDs

• PubChem SID: 162222854
• PubChem CID: 11243996
• Chemspider ID: 9419032
• Wikipedia Title: Naphthalen-1,8-diyl_1,3,2,4-dithiadiphosphetane_2,4-disulfide

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7546
• LogD (pH = 7.4): 4.7546
• Log P: 4.7546
• Molar Refractivity: 82.12 cm^3
• Polarizability: 35.940807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true