2-Propyloctanethial

C₁₁H₂₂S — CID 57421668

About 2-Propyloctanethial

2-Propyloctanethial (PubChem CID 57421668) has the molecular formula C₁₁H₂₂S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2-propyloctanethial.

Molecular Properties

• Compound Name: 2-Propyloctanethial
• PubChem CID: 57421668
• Molecular Formula: C₁₁H₂₂S
• Molecular Weight: 186.36 g/mol
• Exact Mass: 186.14
• IUPAC Name: 2-propyloctanethial
• SMILES: CCCCCCC(C=S)CCC
• InChI: InChI=1S/C11H22S/c1-3-5-6-7-9-11(10-12)8-4-2/h10-11H,3-9H2,1-2H3
• InChIKey: HVUCFBGFTOCMMC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.36
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-Propyloctanethial?

The IUPAC name of 2-Propyloctanethial (CID 57421668) is 2-propyloctanethial.

What is the SMILES notation for 2-Propyloctanethial?

The canonical SMILES for 2-Propyloctanethial is CCCCCCC(C=S)CCC.

What is the InChIKey of 2-Propyloctanethial?

The InChIKey is HVUCFBGFTOCMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-3-5-6-7-9-11(10-12)8-4-2/h10-11H,3-9H2,1-2H3.

What are the key properties of 2-Propyloctanethial?

2-Propyloctanethial has a molecular weight of 186.36 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Propyloctanethial is sourced from PubChem (CID 57421668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57421668 — identifiers, structure, computed properties (public domain)

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