(1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H18Cl4N2O2S — CID 11946599

About (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

(1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 11946599) has the molecular formula C24H18Cl4N2O2S and a molecular weight of 540.30 g/mol. Its IUPAC name is (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 11946599
• Molecular Formula: C24H18Cl4N2O2S
• Molecular Weight: 540.30 g/mol
• Exact Mass: 537.98
• IUPAC Name: (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3cccc(Cl)c3N[C@@H]2c2cccc(Cl)c2Cl)[C@@H]1Cl
• InChI: InChI=1S/C24H18Cl4N2O2S/c25-15-7-4-6-13(21(15)27)23-14-11-19(33-18-10-2-1-9-17(18)30(31)32)22(28)20(14)12-5-3-8-16(26)24(12)29-23/h1-10,14,19-20,22-23,29H,11H2/t14-,19-,20+,22-,23-/m1/s1
• InChIKey: PETWMMKMJJBZEY-ZHRSSXLWSA-N
• XLogP: 8.59
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.30
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 11946599) is (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccccc1S[C@@H]1C[C@@H]2[C@H](c3cccc(Cl)c3N[C@@H]2c2cccc(Cl)c2Cl)[C@@H]1Cl.

What is the InChIKey of (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is PETWMMKMJJBZEY-ZHRSSXLWSA-N. The full InChI is InChI=1S/C24H18Cl4N2O2S/c25-15-7-4-6-13(21(15)27)23-14-11-19(33-18-10-2-1-9-17(18)30(31)32)22(28)20(14)12-5-3-8-16(26)24(12)29-23/h1-10,14,19-20,22-23,29H,11H2/t14-,19-,20+,22-,23-/m1/s1.

What are the key properties of (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

(1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 540.30 g/mol, XLogP of 8.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 11946599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).