2-(2-methoxyethoxy)ethane-1-thiol

• ChemBase ID: 139667
• Molecular Formular: C5H12O2S
• Molecular Mass: 136.21258
• Monoisotopic Mass: 136.05580062
• SMILES: COCCOCCS
• Canonical SMILES: COCCOCCS
• InChI: InChI=1S/C5H12O2S/c1-6-2-3-7-4-5-8/h8H,2-5H2,1H3
• InChIKey: CDBORKXXLPAUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)ethane-1-thiol
• IUPAC Traditional name: 2-(2-methoxyethoxy)ethanethiol
• Synonyms: 2-(2-Methoxyethoxy)ethanethiol; 2-(2-甲氧基乙氧基)乙硫醇

Database IDs

• CAS Number: 88778-21-6
• MDL Number: MFCD06252462
• PubChem SID: 162233915
• PubChem CID: 11400802

CALCULATED PROPERTIES

• Acid pKa: 9.967231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4829201
• LogD (pH = 7.4): 0.48184368
• Log P: 0.48293385
• Molar Refractivity: 36.5309 cm^3
• Polarizability: 14.392453 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79 °C/0.7 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 1.015 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4570(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H12O2S

DETAILS

Sigma Aldrich - 632295

Packaging
1 g in glass bottle