4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid

C7H6F3NO2S2 — CID 63099832

IUPAC4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CC(Sc1nccs1)C(F)(F)F
InChIInChI=1S/C7H6F3NO2S2/c8-7(9,10)4(3-5(12)13)15-6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13)
InChIKeyGPALLVUCNFPGMQ-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.64
Rot. Bonds4

About 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid

4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid (PubChem CID 63099832) has the molecular formula C7H6F3NO2S2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid
PubChem CID63099832
Molecular FormulaC7H6F3NO2S2
Molecular Weight257.26 g/mol
Exact Mass256.98
IUPAC Name4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CC(Sc1nccs1)C(F)(F)F
InChIInChI=1S/C7H6F3NO2S2/c8-7(9,10)4(3-5(12)13)15-6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13)
InChIKeyGPALLVUCNFPGMQ-UHFFFAOYSA-N
XLogP2.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.64
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 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid (CID 63099832) is 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid is O=C(O)CC(Sc1nccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is GPALLVUCNFPGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S2/c8-7(9,10)4(3-5(12)13)15-6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid?
4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 257.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 63099832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).