(2S,3R,4S,5S,6R)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 4030
• Molecular Formular: C13H26O5S
• Molecular Mass: 294.40754
• Monoisotopic Mass: 294.15009493
• SMILES: [C@H]1(SCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO
• Canonical SMILES: CCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
• InChIKey: HPEGNLMTTNTJSP-LBELIVKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @heptyl 1-thiohexopyranoside; heptyl 1-thiohexopyranoside
• Synonyms: Detergent Screening Solution 32/Fluka kit no 66317; Heptyl-β-D-1-thioglucopyranoside solution; Heptyl-β-D-1-thioglucoside 300 mM solution; Heptyl 1-Thiohexopyranoside; Heptyl thioglucoside; Heptyl-β-D-1-thioglucopyranoside; n-Heptyl β-D-thioglucopyranoside; n-HEPTYL β-D-THIOGLUCOSIDE

Database IDs

• CAS Number: 85618-20-8
• MDL Number: MFCD00043236
• Beilstein Number: 6057483
• PubChem SID: 46507158; 24864625; 160967465
• PubChem CID: 656917

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4819765
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9754055
• LogD (pH = 7.4): 0.97540194
• Log P: 0.9754055
• Molar Refractivity: 74.5206 cm^3
• Polarizability: 30.248297 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.24
• LOG S: -1.46
• Solubility (Water): 1.01e+01 g/l

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear, yellow

Safety Information

• Storage Condition: 2-8°C, Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (TLC)
• Description: non-ionic
• Empirical Formula (Hill Notation): C13H26O5S

DETAILS

MP Biomedicals - 02157336

Nonionic biological detergent for solubilization of membrane proteins.

DrugBank - DB04450

Drug information: experimental

Sigma Aldrich - 52035

Other Notes
Non-ionic detergent useful for the solubilization and reconstitution of membrane proteins1