2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid

C5H3F2NO2S2 — CID 81218377

IUPAC2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)C(F)(F)Sc1nccs1
InChIInChI=1S/C5H3F2NO2S2/c6-5(7,3(9)10)12-4-8-1-2-11-4/h1-2H,(H,9,10)
InChIKeyDJMYREDLCQKLFQ-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.91
Rot. Bonds3

About 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid

2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid (PubChem CID 81218377) has the molecular formula C5H3F2NO2S2 and a molecular weight of 211.21 g/mol. Its IUPAC name is 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid
PubChem CID81218377
Molecular FormulaC5H3F2NO2S2
Molecular Weight211.21 g/mol
Exact Mass210.96
IUPAC Name2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid
SMILESO=C(O)C(F)(F)Sc1nccs1
InChIInChI=1S/C5H3F2NO2S2/c6-5(7,3(9)10)12-4-8-1-2-11-4/h1-2H,(H,9,10)
InChIKeyDJMYREDLCQKLFQ-UHFFFAOYSA-N
XLogP1.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid (CID 81218377) is 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid is O=C(O)C(F)(F)Sc1nccs1.
What is the InChIKey of 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid?
The InChIKey is DJMYREDLCQKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2NO2S2/c6-5(7,3(9)10)12-4-8-1-2-11-4/h1-2H,(H,9,10).
What are the key properties of 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid?
2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid has a molecular weight of 211.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 81218377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).