3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine

C₁₄H₂₀N₂O₂S — CID 103926221

About 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine

3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine (PubChem CID 103926221) has the molecular formula C₁₄H₂₀N₂O₂S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine.

Molecular Properties

• Compound Name: 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
• PubChem CID: 103926221
• Molecular Formula: C₁₄H₂₀N₂O₂S
• Molecular Weight: 280.39 g/mol
• Exact Mass: 280.12
• IUPAC Name: 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
• SMILES: CCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1
• InChI: InChI=1S/C14H20N2O2S/c1-2-19-13-8-7-12(9-13)15-10-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3
• InChIKey: NGIOTFIUTPJHIX-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.39
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?

The IUPAC name of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine (CID 103926221) is 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine.

What is the SMILES notation for 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?

The canonical SMILES for 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine is CCSC1CCC(NCc2ccccc2[N+](=O)[O-])C1.

What is the InChIKey of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?

The InChIKey is NGIOTFIUTPJHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-19-13-8-7-12(9-13)15-10-11-5-3-4-6-14(11)16(17)18/h3-6,12-13,15H,2,7-10H2,1H3.

What are the key properties of 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine?

3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine has a molecular weight of 280.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 103926221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103926221 — identifiers, structure, computed properties (public domain)

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