(+-)-(2alpha,6alpha,11R*)-Benzenecarbothioic Acid S-(1,2,3,4,5,6-Hexahydro-3,6,11-Trimethyl-2,6 -Methano-3-Benzazocin-8-Yl) Ester (E) -2-Butenedioate (1:1) Hydrate
[CAS# 71780-68-2]

Identification

• Name: (+-)-(2alpha,6alpha,11R*)-Benzenecarbothioic Acid S-(1,2,3,4,5,6-Hexahydro-3,6,11-Trimethyl-2,6 -Methano-3-Benzazocin-8-Yl) Ester (E) -2-Butenedioate (1:1) Hydrate
• Synonyms: Benzenecarbothioic Acid, S-(1,2,3,4,5,6-Hexahydro-3,6,11-Trimethyl-2,6-Methano-3-Benzazocin-8-Yl) Ester, (2-Alpha,6-Alpha,11R*)-, (+-)-, (E)-2-Butenedioate (1:1), Hydrate
• Molecular Formula: C₂₆H₂₉NO₅S
• Molecular Weight: 467.58
• CAS Registry Number: 71780-68-2
• SMILES: [C@H]2([C@@]3(C1=CC(=CC=C1C[C@H]2N(CC3)C)SC(=O)C4=CC=CC=C4)C)C.O=C(O)\C=C\C(=O)O
• InChI: 1S/C22H25NOS.C4H4O4/c1-15-20-13-17-9-10-18(25-21(24)16-7-5-4-6-8-16)14-19(17)22(15,2)11-12-23(20)3;5-3(6)1-2-4(7)8/h4-10,14-15,20H,11-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,20+,22+;/m0./s1
• InChIKey: FBOLBXDDFDCXAF-MGOZJQFCSA-N

Properties

• Boiling point: 454.9°C at 760 mmHg (Cal.)
• Flash point: 228.9°C (Cal.)