N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine

C₂₁H₂₅NOS — CID 15295831

About N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine

N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine (PubChem CID 15295831) has the molecular formula C₂₁H₂₅NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine
• PubChem CID: 15295831
• Molecular Formula: C₂₁H₂₅NOS
• Molecular Weight: 339.50 g/mol
• Exact Mass: 339.17
• IUPAC Name: N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine
• SMILES: c1ccc2c(c1)CC(NCCCOc1cccc3c1SCCC3)C2
• InChI: InChI=1S/C21H25NOS/c1-2-7-18-15-19(14-17(18)6-1)22-11-5-12-23-20-10-3-8-16-9-4-13-24-21(16)20/h1-3,6-8,10,19,22H,4-5,9,11-15H2
• InChIKey: WCHSHSRYXXXTBK-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine?

The IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine (CID 15295831) is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine.

What is the SMILES notation for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine?

The canonical SMILES for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine is c1ccc2c(c1)CC(NCCCOc1cccc3c1SCCC3)C2.

What is the InChIKey of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine?

The InChIKey is WCHSHSRYXXXTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-2-7-18-15-19(14-17(18)6-1)22-11-5-12-23-20-10-3-8-16-9-4-13-24-21(16)20/h1-3,6-8,10,19,22H,4-5,9,11-15H2.

What are the key properties of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine?

N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine has a molecular weight of 339.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 15295831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15295831 — identifiers, structure, computed properties (public domain)

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