2-{[2-hydroxy(1,2-13C2)ethyl]sulfanyl}(1,2-13C2)ethan-1-ol

• ChemBase ID: 136269
• Molecular Formular: C4H10O2S
• Molecular Mass: 126.15661935
• Monoisotopic Mass: 126.05356991
• SMILES: [13CH2]([13CH2]S[13CH2][13CH2]O)O
• Canonical SMILES: O[13CH2][13CH2]S[13CH2][13CH2]O
• InChI: InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2/i1+1,2+1,3+1,4+1
• InChIKey: YODZTKMDCQEPHD-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-hydroxy(1,2-^1^3C₂)ethyl]sulfanyl}(1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 2-{[2-hydroxy(1,2-^1^3C₂)ethyl]sulfanyl}(1,2-^1^3C₂)ethanol
• Synonyms: 2, 2′-Thiodiethanol-13C4; 2,2'-硫二乙醇 13C4

Database IDs

• CAS Number: 138847-50-4
• MDL Number: MFCD08275545
• PubChem SID: 162230540
• PubChem CID: 12415665

CALCULATED PROPERTIES

• Acid pKa: 15.243555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.67599535
• LogD (pH = 7.4): -0.67599535
• Log P: -0.67599535
• Molar Refractivity: 31.8827 cm^3
• Polarizability: 12.42618 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-166 °C/20 mmHg(lit.)
• Density: 1.26 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 126.12 by atom % calculation
• Linear Formula: S(13CH213CH2OH)2

DETAILS

Sigma Aldrich - 719749

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.