4-[(4-sulfanylphenyl)sulfanyl]benzene-1-thiol

• ChemBase ID: 140291
• Molecular Formular: C12H10S3
• Molecular Mass: 250.4028
• Monoisotopic Mass: 249.99446332
• SMILES: c1cc(ccc1S)Sc1ccc(cc1)S
• Canonical SMILES: Sc1ccc(cc1)Sc1ccc(cc1)S
• InChI: InChI=1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
• InChIKey: JLLMOYPIVVKFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-sulfanylphenyl)sulfanyl]benzene-1-thiol
• IUPAC Traditional name: 4-[(4-sulfanylphenyl)sulfanyl]benzenethiol
• Synonyms: 4,4′-Thiobisbenzenethiol; 4,4'-Thiobisbenzenethiol; 4,4′-硫代二苯硫醇

Database IDs

• CAS Number: 19362-77-7
• MDL Number: MFCD00142119
• PubChem SID: 24864661; 162234535
• PubChem CID: 619483

CALCULATED PROPERTIES

• Acid pKa: 5.709543
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.1401124
• LogD (pH = 7.4): 2.407724
• Log P: 4.3484097
• Molar Refractivity: 74.7617 cm^3
• Polarizability: 29.077236 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: S(C6H4SH)2

DETAILS

Sigma Aldrich - 396249

Packaging
5, 25 g in glass bottle
Application
Useful monomer and intermediate for dyes.