{4-[4-(sulfanylmethyl)phenyl]phenyl}methanethiol

• ChemBase ID: 143007
• Molecular Formular: C14H14S2
• Molecular Mass: 246.39096
• Monoisotopic Mass: 246.05369245
• SMILES: c1cc(ccc1CS)c1ccc(cc1)CS
• Canonical SMILES: SCc1ccc(cc1)c1ccc(cc1)CS
• InChI: InChI=1S/C14H14S2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,15-16H,9-10H2
• InChIKey: XFHIDPOTWOFDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(sulfanylmethyl)phenyl]phenyl}methanethiol
• IUPAC Traditional name: {4-[4-(sulfanylmethyl)phenyl]phenyl}methanethiol
• Synonyms: [1,1′-Biphenyl]-4,4′-dimethanethiol; 4,4′-Bis(mercaptomethyl)biphenyl; [1,1′-联苯基]-4,4′-二甲硫醇; 4,4′-双(巯甲基)联苯

Database IDs

• CAS Number: 43012-19-7
• MDL Number: MFCD15143659
• PubChem SID: 162237232
• PubChem CID: 373780

CALCULATED PROPERTIES

• Acid pKa: 9.630144
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.5884805
• LogD (pH = 7.4): 4.5861416
• Log P: 4.5885105
• Molar Refractivity: 76.8832 cm^3
• Polarizability: 31.220098 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H14S2

DETAILS

Sigma Aldrich - 716049

Packaging
1 g in glass bottle