12-Thiocalanolide B
[CAS# 183791-90-4]

Identification

• Name: 12-Thiocalanolide B
• Synonyms: Nsc692291; 2H,6H,10H-Benzo[1,2-B:3,4-B':5,6-B'']Tripyran-2-One, 11,12-Dihydro-12-Mercapto-6,6,10,11-Tetramethyl-4-Propyl-, [10S-(10.Alpha.,11.Beta.,12.Beta.)]-; Aids-033400
• Molecular Formula: C₂₂H₂₆O₄S
• Molecular Weight: 386.51
• CAS Registry Number: 183791-90-4
• SMILES: [C@H]4(C1=C(C3=C(C2=C1OC(C=C2CCC)=O)OC(C=C3)(C)C)O[C@H]([C@@H]4C)C)S
• InChI: 1S/C22H26O4S/c1-6-7-13-10-15(23)25-20-16(13)19-14(8-9-22(4,5)26-19)18-17(20)21(27)11(2)12(3)24-18/h8-12,21,27H,6-7H2,1-5H3/t11-,12-,21-/m0/s1
• InChIKey: JLDHRKWONIFCQR-OABGYEMISA-N

Properties

• Density: 1.242g/cm³ (Cal.)
• Boiling point: 510.147°C at 760 mmHg (Cal.)
• Flash point: 387.616°C (Cal.)