1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol

C₁₀H₁₂F₂O₂S — CID 171873664

About 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol

1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873664) has the molecular formula C₁₀H₁₂F₂O₂S and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
• PubChem CID: 171873664
• Molecular Formula: C₁₀H₁₂F₂O₂S
• Molecular Weight: 234.27 g/mol
• Exact Mass: 234.05
• IUPAC Name: 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
• SMILES: OC(CCS)C(O)c1ccc(F)cc1F
• InChI: InChI=1S/C10H12F2O2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
• InChIKey: JTZOFTWTSBEVML-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 40.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.27
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?

The IUPAC name of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol (CID 171873664) is 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol.

What is the SMILES notation for 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?

The canonical SMILES for 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1ccc(F)cc1F.

What is the InChIKey of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?

The InChIKey is JTZOFTWTSBEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2.

What are the key properties of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?

1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 234.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171873664 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.