4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid

C8H8F3NO2S2 — CID 70482131

IUPAC4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NO2S2/c9-8(10,11)5-4-12-7(16-5)15-3-1-2-6(13)14/h4H,1-3H2,(H,13,14)
InChIKeyOWUNCRBRCCOQIX-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.12
Rot. Bonds5

About 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid

4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 70482131) has the molecular formula C8H8F3NO2S2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid
PubChem CID70482131
Molecular FormulaC8H8F3NO2S2
Molecular Weight271.28 g/mol
Exact Mass270.99
IUPAC Name4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3NO2S2/c9-8(10,11)5-4-12-7(16-5)15-3-1-2-6(13)14/h4H,1-3H2,(H,13,14)
InChIKeyOWUNCRBRCCOQIX-UHFFFAOYSA-N
XLogP3.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid (CID 70482131) is 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1ncc(C(F)(F)F)s1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is OWUNCRBRCCOQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S2/c9-8(10,11)5-4-12-7(16-5)15-3-1-2-6(13)14/h4H,1-3H2,(H,13,14).
What are the key properties of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 70482131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).