(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol

C₁₂H₁₈O₂S — CID 103960848

About (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol

(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol (PubChem CID 103960848) has the molecular formula C₁₂H₁₈O₂S and a molecular weight of 226.34 g/mol. Its IUPAC name is (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
• PubChem CID: 103960848
• Molecular Formula: C₁₂H₁₈O₂S
• Molecular Weight: 226.34 g/mol
• Exact Mass: 226.10
• IUPAC Name: (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
• SMILES: CC[C@@H](O)c1ccccc1SCCCO
• InChI: InChI=1S/C12H18O2S/c1-2-11(14)10-6-3-4-7-12(10)15-9-5-8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3/t11-/m1/s1
• InChIKey: FMNVMRQZTPHJCZ-LLVKDONJSA-N
• XLogP: 2.60
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	226.34
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
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 (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?

The IUPAC name of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol (CID 103960848) is (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol.

What is the SMILES notation for (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?

The canonical SMILES for (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol is CC[C@@H](O)c1ccccc1SCCCO.

What is the InChIKey of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?

The InChIKey is FMNVMRQZTPHJCZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-11(14)10-6-3-4-7-12(10)15-9-5-8-13/h3-4,6-7,11,13-14H,2,5,8-9H2,1H3/t11-/m1/s1.

What are the key properties of (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol?

(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 103960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103960848 — identifiers, structure, computed properties (public domain)

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