4-(naphthalen-2-yl)-2H-1,3-dithiole-2-thione

• ChemBase ID: 16022
• Molecular Formular: C13H8S3
• Molecular Mass: 260.39762
• Monoisotopic Mass: 259.97881326
• SMILES: c1(sc(=S)sc1)c1cc2c(cc1)cccc2
• Canonical SMILES: S=c1scc(s1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H8S3/c14-13-15-8-12(16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H
• InChIKey: HNIXPUBYMFMJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yl)-2H-1,3-dithiole-2-thione
• IUPAC Traditional name: 4-(naphthalen-2-yl)-1,3-dithiole-2-thione
• Synonyms: 4-(2-Naphthyl)-1,3-dithiol-2-thione

Database IDs

• CAS Number: 127198-67-8
• MDL Number: MFCD06656524
• PubChem SID: 160979329
• PubChem CID: 26188784

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7157164
• LogD (pH = 7.4): 4.7157164
• Log P: 4.7157164
• Molar Refractivity: 79.5492 cm^3
• Polarizability: 32.25694 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%