thianthrene

• ChemBase ID: 107630
• Molecular Formular: C12H8S2
• Molecular Mass: 216.32192
• Monoisotopic Mass: 216.00674226
• SMILES: S1c2ccccc2Sc2ccccc12
• Canonical SMILES: c1ccc2c(c1)Sc1c(S2)cccc1
• InChI: InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
• InChIKey: GVIJJXMXTUZIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thianthrene
• IUPAC Traditional name: thianthrene
• Synonyms: DIPHENYLENE DISULFIDE; Thianthren; 9,10-Dithiaanthracene; Di-o-phenylene disulfide; Thianthrene; Thianthrene; 噻蒽

Database IDs

• CAS Number: 92-85-3
• EC Number: 202-197-0
• MDL Number: MFCD00005065
• Beilstein Number: 83046
• PubChem SID: 24847488; 162094837
• PubChem CID: 7109
• CHEMBL: 488176
• Chemspider ID: 6842
• Wikipedia Title: Thianthrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.377499
• LogD (pH = 7.4): 4.377499
• Log P: 4.377499
• Molar Refractivity: 65.3682 cm^3
• Polarizability: 25.316639 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 155°C; 151-155 °C(lit.)
• Boiling Point: 364 - 366°C; 364-366 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 95+%; 97%
• Empirical Formula (Hill Notation): C12H8S2

DETAILS

MP Biomedicals - 05204409

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122440

Packaging
25 g in glass bottle