5-hydroxy-3-propyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-2-thione

• ChemBase ID: 137840
• Molecular Formular: C10H19NO5S2
• Molecular Mass: 297.39156
• Monoisotopic Mass: 297.07046471
• SMILES: CCCN1CC(SC1=S)([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: CCCN1CC(SC1=S)(O)[C@H]([C@@H]([C@@H](CO)O)O)O
• InChI: InChI=1S/C10H19NO5S2/c1-2-3-11-5-10(16,18-9(11)17)8(15)7(14)6(13)4-12/h6-8,12-16H,2-5H2,1H3/t6-,7-,8+,10?/m1/s1
• InChIKey: SJAKLSXXQWGQEG-UUBZBTQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-propyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-2-thione
• IUPAC Traditional name: 5-hydroxy-3-propyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-2-thione
• Synonyms: 3-Propyl-5-hydroxy-5-D-arabinotetrahydroxybutyl-3-thiazolidine-2-thione

Database IDs

• CAS Number: 63348-12-9
• MDL Number: MFCD03093942
• PubChem SID: 162232101; 24878153
• PubChem CID: 14811139

CALCULATED PROPERTIES

• Acid pKa: 11.884459
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.63369846
• LogD (pH = 7.4): -0.6337125
• Log P: -0.6336983
• Molar Refractivity: 72.938 cm^3
• Polarizability: 29.281496 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181 °C(lit.)
• Optical Rotation: [α]20/D +160°, c = 2 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H19NO5S2