4-[2-(4-sulfanylphenyl)ethenyl]benzene-1-thiol

• ChemBase ID: 141681
• Molecular Formular: C14H12S2
• Molecular Mass: 244.37508
• Monoisotopic Mass: 244.03804238
• SMILES: c1cc(ccc1/C=C/c1ccc(cc1)S)S
• Canonical SMILES: Sc1ccc(cc1)/C=C/c1ccc(cc1)S
• InChI: InChI=1S/C14H12S2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H
• InChIKey: FOYJDMJLWTYTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-sulfanylphenyl)ethenyl]benzene-1-thiol
• IUPAC Traditional name: 4-[2-(4-sulfanylphenyl)ethenyl]benzenethiol
• Synonyms: 4,4′-Dimercaptostilbene; 4,4′-二巯基二苯乙烯

Database IDs

• CAS Number: 614756-39-7
• MDL Number: MFCD11656169
• PubChem SID: 162235915
• PubChem CID: 19977316

CALCULATED PROPERTIES

• Acid pKa: 6.0961947
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.402726
• LogD (pH = 7.4): 2.9024873
• Log P: 4.499501
• Molar Refractivity: 77.5324 cm^3
• Polarizability: 29.678999 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-257 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: >96%
• Empirical Formula (Hill Notation): C14H12S2

DETAILS

Sigma Aldrich - 701696

Packaging
100 mg in glass bottle