(2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

C22H19NOS — CID 166447563

About (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

(2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide (PubChem CID 166447563) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide.

Molecular Properties

• Compound Name: (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
• PubChem CID: 166447563
• Molecular Formula: C22H19NOS
• Molecular Weight: 345.47 g/mol
• Exact Mass: 345.12
• IUPAC Name: (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
• SMILES: Cc1cccc([S@@]2(=O)=NC(c3ccccc3)=Cc3ccc(C)cc32)c1
• InChI: InChI=1S/C22H19NOS/c1-16-7-6-10-20(13-16)25(24)22-14-17(2)11-12-19(22)15-21(23-25)18-8-4-3-5-9-18/h3-15H,1-2H3/t25-/m0/s1
• InChIKey: NKFBLHYCCFRPEJ-VWLOTQADSA-N
• XLogP: 5.70
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.47
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?

The IUPAC name of (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide (CID 166447563) is (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide.

What is the SMILES notation for (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?

The canonical SMILES for (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide is Cc1cccc([S@@]2(=O)=NC(c3ccccc3)=Cc3ccc(C)cc32)c1.

What is the InChIKey of (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?

The InChIKey is NKFBLHYCCFRPEJ-VWLOTQADSA-N. The full InChI is InChI=1S/C22H19NOS/c1-16-7-6-10-20(13-16)25(24)22-14-17(2)11-12-19(22)15-21(23-25)18-8-4-3-5-9-18/h3-15H,1-2H3/t25-/m0/s1.

What are the key properties of (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?

(2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide has a molecular weight of 345.47 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-9-methyl-2-(3-methylphenyl)-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide is sourced from PubChem (CID 166447563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).