6-(propylamino)hexane-1-thiol

C₉H₂₁NS — CID 170060999

About 6-(propylamino)hexane-1-thiol

6-(propylamino)hexane-1-thiol (PubChem CID 170060999) has the molecular formula C₉H₂₁NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 6-(propylamino)hexane-1-thiol.

Molecular Properties

• Compound Name: 6-(propylamino)hexane-1-thiol
• PubChem CID: 170060999
• Molecular Formula: C₉H₂₁NS
• Molecular Weight: 175.34 g/mol
• Exact Mass: 175.14
• IUPAC Name: 6-(propylamino)hexane-1-thiol
• SMILES: CCCNCCCCCCS
• InChI: InChI=1S/C9H21NS/c1-2-7-10-8-5-3-4-6-9-11/h10-11H,2-9H2,1H3
• InChIKey: ZRNRLLSRELRGKU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 12.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	175.34
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(propylamino)hexane-1-thiol?

The IUPAC name of 6-(propylamino)hexane-1-thiol (CID 170060999) is 6-(propylamino)hexane-1-thiol.

What is the SMILES notation for 6-(propylamino)hexane-1-thiol?

The canonical SMILES for 6-(propylamino)hexane-1-thiol is CCCNCCCCCCS.

What is the InChIKey of 6-(propylamino)hexane-1-thiol?

The InChIKey is ZRNRLLSRELRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-2-7-10-8-5-3-4-6-9-11/h10-11H,2-9H2,1H3.

What are the key properties of 6-(propylamino)hexane-1-thiol?

6-(propylamino)hexane-1-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(propylamino)hexane-1-thiol is sourced from PubChem (CID 170060999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170060999 — identifiers, structure, computed properties (public domain)

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