[3-(sulfanylmethyl)phenyl]methanethiol

• ChemBase ID: 150275
• Molecular Formular: C8H10S2
• Molecular Mass: 170.295
• Monoisotopic Mass: 170.02239232
• SMILES: c1cc(cc(c1)CS)CS
• Canonical SMILES: SCc1cccc(c1)CS
• InChI: InChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
• InChIKey: JSNABGZJVWSNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(sulfanylmethyl)phenyl]methanethiol
• IUPAC Traditional name: [3-(sulfanylmethyl)phenyl]methanethiol
• Synonyms: 1,3-Benzenedimethanethiol; 1,3-苯二甲硫醇

Database IDs

• CAS Number: 41563-69-3
• MDL Number: MFCD00012311
• PubChem SID: 24858552; 162244436
• PubChem CID: 586424

CALCULATED PROPERTIES

• Acid pKa: 9.630055
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.941255
• LogD (pH = 7.4): 2.9389157
• Log P: 2.9412851
• Molar Refractivity: 51.747 cm^3
• Polarizability: 20.147266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-170 °C/25 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6207(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C6H4(CH2SH)2

DETAILS

Sigma Aldrich - 306983

Packaging
1 g in glass bottle
250 mg in glass bottle