benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H19Br2NO3S — CID 13334726

About benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 13334726) has the molecular formula C21H19Br2NO3S and a molecular weight of 525.26 g/mol. Its IUPAC name is benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 13334726
• Molecular Formula: C21H19Br2NO3S
• Molecular Weight: 525.26 g/mol
• Exact Mass: 522.95
• IUPAC Name: benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)SC2N(C(=O)C2(Br)Br)C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19Br2NO3S/c1-20(2)16(24-18(26)21(22,23)19(24)28-20)17(25)27-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3
• InChIKey: SSLOATPLZXISQE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.26
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 13334726) is benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2N(C(=O)C2(Br)Br)C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SSLOATPLZXISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO3S/c1-20(2)16(24-18(26)21(22,23)19(24)28-20)17(25)27-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3.

What are the key properties of benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 525.26 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 13334726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).