2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid

C9H8F3NO3S — CID 175706908

IUPAC2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
SMILESC#CC(C)(O)c1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H7NOS.C2HF3O2/c1-3-7(2,9)6-8-4-5-10-6;3-2(4,5)1(6)7/h1,4-5,9H,2H3;(H,6,7)
InChIKeyCRZDMLIKRCLWSB-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.62
Rot. Bonds1

About 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid

2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 175706908) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
PubChem CID175706908
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
SMILESC#CC(C)(O)c1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H7NOS.C2HF3O2/c1-3-7(2,9)6-8-4-5-10-6;3-2(4,5)1(6)7/h1,4-5,9H,2H3;(H,6,7)
InChIKeyCRZDMLIKRCLWSB-UHFFFAOYSA-N
XLogP1.62
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid (CID 175706908) is 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid is C#CC(C)(O)c1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is CRZDMLIKRCLWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS.C2HF3O2/c1-3-7(2,9)6-8-4-5-10-6;3-2(4,5)1(6)7/h1,4-5,9H,2H3;(H,6,7).
What are the key properties of 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid?
2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 267.23 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175706908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).