bis[(2H)sulfanyl](2H6)butane-2,3-di(2H)ol

• ChemBase ID: 137011
• Molecular Formular: C4H10O2S2
• Molecular Mass: 154.251
• Monoisotopic Mass: 154.01222156
• SMILES: C(C(C(CS)O)O)S
• Canonical SMILES: SCC(C(CS)O)O
• InChI: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
• InChIKey: VHJLVAABSRFDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(^2H)sulfanyl](^2H₆)butane-2,3-di(^2H)ol
• IUPAC Traditional name: bis[(^2H)sulfanyl](^2H₆)butane-2,3-di(^2H)ol
• Synonyms: Cleland’s reagent-d10; DL-Dithiothreitol-d10; Cleland 试剂-d10; DL二硫代苏糖醇-d10

Database IDs

• CAS Number: 302912-05-6
• MDL Number: MFCD00190434
• PubChem SID: 162231277; 24872090
• PubChem CID: 16213290

CALCULATED PROPERTIES

• Acid pKa: 9.6162195
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -0.27845594
• LogD (pH = 7.4): -0.28087094
• Log P: -0.2784251
• Molar Refractivity: 38.8438 cm^3
• Polarizability: 15.603666 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.)
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 164.11 by atom % calculation
• Linear Formula: DSCD2CD(OD)CD(OD)CD2SD

DETAILS

Sigma Aldrich - 485535

Packaging
500 mg in glass bottle