3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol

C₂₃H₅₀OS — CID 152716208

About 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol

3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol (PubChem CID 152716208) has the molecular formula C₂₃H₅₀OS and a molecular weight of 374.72 g/mol. Its IUPAC name is 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
• PubChem CID: 152716208
• Molecular Formula: C₂₃H₅₀OS
• Molecular Weight: 374.72 g/mol
• Exact Mass: 374.36
• IUPAC Name: 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
• SMILES: CCCCCCCCCCCCCCCCCCS(C)(C)CCCO
• InChI: InChI=1S/C23H50OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h24H,4-23H2,1-3H3
• InChIKey: ZUQSYKMMRHHLKI-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.72
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?

The IUPAC name of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol (CID 152716208) is 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol.

What is the SMILES notation for 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?

The canonical SMILES for 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol is CCCCCCCCCCCCCCCCCCS(C)(C)CCCO.

What is the InChIKey of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?

The InChIKey is ZUQSYKMMRHHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(2,3)23-20-21-24/h24H,4-23H2,1-3H3.

What are the key properties of 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol?

3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol has a molecular weight of 374.72 g/mol, XLogP of 7.69, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol is sourced from PubChem (CID 152716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152716208 — identifiers, structure, computed properties (public domain)

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