4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid

C8H8F3NO2S2 — CID 63100147

IUPAC4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCc1csc(SC(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H8F3NO2S2/c1-4-3-15-7(12-4)16-5(2-6(13)14)8(9,10)11/h3,5H,2H2,1H3,(H,13,14)
InChIKeyTUFGUIVRXONUDR-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.95
Rot. Bonds4

About 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid

4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 63100147) has the molecular formula C8H8F3NO2S2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
PubChem CID63100147
Molecular FormulaC8H8F3NO2S2
Molecular Weight271.29 g/mol
Exact Mass270.99
IUPAC Name4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
SMILESCc1csc(SC(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H8F3NO2S2/c1-4-3-15-7(12-4)16-5(2-6(13)14)8(9,10)11/h3,5H,2H2,1H3,(H,13,14)
InChIKeyTUFGUIVRXONUDR-UHFFFAOYSA-N
XLogP2.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid (CID 63100147) is 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid is Cc1csc(SC(CC(=O)O)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is TUFGUIVRXONUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S2/c1-4-3-15-7(12-4)16-5(2-6(13)14)8(9,10)11/h3,5H,2H2,1H3,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid?
4,4,4-trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 271.29 g/mol, XLogP of 2.95, 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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63100147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).