2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C₈H₅ClF₃NO₂S — CID 50998861

About 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 50998861) has the molecular formula C₈H₅ClF₃NO₂S and a molecular weight of 271.65 g/mol. Its IUPAC name is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
• PubChem CID: 50998861
• Molecular Formula: C₈H₅ClF₃NO₂S
• Molecular Weight: 271.65 g/mol
• Exact Mass: 270.97
• IUPAC Name: 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1cc(C(F)(F)F)cc(Cl)n1
• InChI: InChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15)
• InChIKey: PQZNOFRSZMJZHD-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?

The IUPAC name of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 50998861) is 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is O=C(O)CSc1cc(C(F)(F)F)cc(Cl)n1.

What is the InChIKey of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?

The InChIKey is PQZNOFRSZMJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2S/c9-5-1-4(8(10,11)12)2-6(13-5)16-3-7(14)15/h1-2H,3H2,(H,14,15).

What are the key properties of 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 271.65 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 50998861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50998861 — identifiers, structure, computed properties (public domain)

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