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

C5H5F2NO2S2 — CID 155973437

IUPAC2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid
SMILESCC(F)(F)c1ncc(S(=O)O)s1
InChIInChI=1S/C5H5F2NO2S2/c1-5(6,7)4-8-2-3(11-4)12(9)10/h2H,1H3,(H,9,10)
InChIKeyRQWRUQPTXSCMAY-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.84
Rot. Bonds2

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 Name2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid
PubChem CID155973437
Molecular FormulaC5H5F2NO2S2
Molecular Weight213.23 g/mol
Exact Mass212.97
IUPAC Name2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfinic acid
SMILESCC(F)(F)c1ncc(S(=O)O)s1
InChIInChI=1S/C5H5F2NO2S2/c1-5(6,7)4-8-2-3(11-4)12(9)10/h2H,1H3,(H,9,10)
InChIKeyRQWRUQPTXSCMAY-UHFFFAOYSA-N
XLogP1.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).