1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene

C₁₀H₁₃NO₅S₂ — CID 133393198

About 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene

1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene (PubChem CID 133393198) has the molecular formula C₁₀H₁₃NO₅S₂ and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene.

Molecular Properties

• Compound Name: 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
• PubChem CID: 133393198
• Molecular Formula: C₁₀H₁₃NO₅S₂
• Molecular Weight: 291.35 g/mol
• Exact Mass: 291.02
• IUPAC Name: 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
• SMILES: COCCSc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C10H13NO5S2/c1-16-6-7-17-8-4-3-5-9(18(2,14)15)10(8)11(12)13/h3-5H,6-7H2,1-2H3
• InChIKey: YDVCDYCAKIITOC-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 86.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.35
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?

The IUPAC name of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene (CID 133393198) is 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene.

What is the SMILES notation for 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?

The canonical SMILES for 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene is COCCSc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].

What is the InChIKey of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?

The InChIKey is YDVCDYCAKIITOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-16-6-7-17-8-4-3-5-9(18(2,14)15)10(8)11(12)13/h3-5H,6-7H2,1-2H3.

What are the key properties of 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene?

1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene has a molecular weight of 291.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 133393198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133393198 — identifiers, structure, computed properties (public domain)

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