(2R,3R,4R,5S)-6-{methyl[(sodiosulfanyl)methanethioyl]amino}hexane-1,2,3,4,5-pentol hydrate

• ChemBase ID: 156620
• Molecular Formular: C8H18NNaO6S2
• Molecular Mass: 311.35139
• Monoisotopic Mass: 311.04732358
• SMILES: CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=S)S[Na].O
• Canonical SMILES: CN(C(=S)S[Na])C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.O
• InChI: InChI=1S/C8H17NO5S2.Na.H2O/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10;;/h4-7,10-14H,2-3H2,1H3,(H,15,16);;1H2/q;+1;/p-1/t4-,5+,6+,7+;;/m0../s1
• InChIKey: QVZMJQNLKKRXKU-GPKONXIGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-{methyl[(sodiosulfanyl)methanethioyl]amino}hexane-1,2,3,4,5-pentol hydrate
• IUPAC Traditional name: (2R,3R,4R,5S)-6-{methyl[(sodiosulfanyl)methanethioyl]amino}hexane-1,2,3,4,5-pentol hydrate
• Synonyms: N-(D-Glucityl)-N-methyldithiocarbamate sodium salt; N-(Dithiocarboxy)-N-methyl-D-glucamine sodium salt monohydrate; N-(D-葡糖基)-N-甲基二硫代氨基甲酸酯 钠盐; N-(二硫代羧基)-N-甲基-D-葡糖胺 钠盐 一水合物

Database IDs

• CAS Number: 91840-27-6
• MDL Number: MFCD01862580
• PubChem SID: 24867384; 162250757
• PubChem CID: 16212861

CALCULATED PROPERTIES

• Log P: -3.6905
• Molar Refractivity: 64.7627 cm^3
• Polarizability: 27.97778 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.64713
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.6905
• LogD (pH = 7.4): -3.6905024

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C8H16NNaO5S2 · H2O

DETAILS

Sigma Aldrich - 43764

Other Notes
The ferrous complex is a water-soluble spin trap1