Almecillin
[CAS# 87-09-2]

Identification

• Name: Almecillin
• Synonyms: (2S,5R,6R)-6-[(2-Allylsulfanylacetyl)Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[[2-(Allylthio)-1-Oxoethyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[[2-(Allylthio)Acetyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₃H₁₈N₂O₄S₂
• Molecular Weight: 330.42
• CAS Registry Number: 87-09-2
• SMILES: [C@@H]12N([C@H](C(C)(C)S1)C(O)=O)C(=O)[C@H]2NC(CSCC=C)=O
• InChI: 1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1
• InChIKey: QULKGELYPOJSLP-WCABBAIRSA-N

Properties

• Density: 1.413g/cm³ (Cal.)
• Boiling point: 629.822°C at 760 mmHg (Cal.)
• Flash point: 334.704°C (Cal.)