2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid

C₅H₅F₂NO₂S₂ — CID 155973437

About 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid

2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid (PubChem CID 155973437) has the molecular formula C₅H₅F₂NO₂S₂ and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid
• PubChem CID: 155973437
• Molecular Formula: C₅H₅F₂NO₂S₂
• Molecular Weight: 213.23 g/mol
• Exact Mass: 212.97
• IUPAC Name: 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid
• SMILES: CC(F)(F)c1ncc(S(=O)O)s1
• InChI: InChI=1S/C5H5F2NO2S2/c1-5(6,7)4-8-2-3(11-4)12(9)10/h2H,1H3,(H,9,10)
• InChIKey: RQWRUQPTXSCMAY-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	213.23
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid?

The IUPAC name of 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid (CID 155973437) is 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid.

What is the SMILES notation for 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid?

The canonical SMILES for 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid is CC(F)(F)c1ncc(S(=O)O)s1.

What is the InChIKey of 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid?

The InChIKey is RQWRUQPTXSCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO2S2/c1-5(6,7)4-8-2-3(11-4)12(9)10/h2H,1H3,(H,9,10).

What are the key properties of 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid?

2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid has a molecular weight of 213.23 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid is sourced from PubChem (CID 155973437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155973437 — identifiers, structure, computed properties (public domain)

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