{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}(methylsulfanyl)methanethione

• ChemBase ID: 167754
• Molecular Formular: C14H22O6S2
• Molecular Mass: 350.45088
• Monoisotopic Mass: 350.08578042
• SMILES: [C@@H]1(OC(=S)SC)[C@@H](C2COC(O2)(C)C)O[C@@H]2OC(O[C@H]12)(C)C
• Canonical SMILES: CSC(=S)O[C@@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C14H22O6S2/c1-13(2)15-6-7(18-13)8-9(17-12(21)22-5)10-11(16-8)20-14(3,4)19-10/h7-11H,6H2,1-5H3/t7?,8-,9+,10-,11-/m1/s1
• InChIKey: ABYFQWZWTAVGKO-OXKBGPBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}(methylsulfanyl)methanethione
• IUPAC Traditional name: {[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}(methylsulfanyl)methanethione
• Synonyms: 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-glucofuranose 3-(S-Methyl Carbonodithioate; NSC 409733; 1,2:5,6-Di-O-isopropylidene-α-D-glucofuranose S-Methyl Dithiocarbonate

Database IDs

• CAS Number: 16667-96-2
• PubChem SID: 162261887
• PubChem CID: 12688239

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1772256
• LogD (pH = 7.4): 3.1772256
• Log P: 3.1772256
• Molar Refractivity: 85.3991 cm^3
• Polarizability: 35.11011 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Liquid