2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate

C9H6F3NO2S — CID 172552226

IUPAC2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate
SMILESC#CC(C)(OC(=O)C(F)(F)F)c1nccs1
InChIInChI=1S/C9H6F3NO2S/c1-3-8(2,6-13-4-5-16-6)15-7(14)9(10,11)12/h1,4-5H,2H3
InChIKeyBTBPQRRRCBTKDZ-UHFFFAOYSA-N
MW249.21 g/mol
LogP2.10
Rot. Bonds2

About 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate

2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate (PubChem CID 172552226) has the molecular formula C9H6F3NO2S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate
PubChem CID172552226
Molecular FormulaC9H6F3NO2S
Molecular Weight249.21 g/mol
Exact Mass249.01
IUPAC Name2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate
SMILESC#CC(C)(OC(=O)C(F)(F)F)c1nccs1
InChIInChI=1S/C9H6F3NO2S/c1-3-8(2,6-13-4-5-16-6)15-7(14)9(10,11)12/h1,4-5H,2H3
InChIKeyBTBPQRRRCBTKDZ-UHFFFAOYSA-N
XLogP2.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2,2-Trifluoro-1,1-bis(1,3-thiazol-2-yl)ethyl] acetate
CID 54444142
2-(1,3-Thiazol-2-yl)but-3-yn-2-ol;2,2,2-trifluoroacetic acid
CID 175706908
1-(2-Thiazolyl)ethyl acetate
CID 13678542
2-[1,1,1,3,3,3-Hexafluoro-2-(methoxymethoxy)propan-2-yl]-1,3-thiazole
CID 86213976
Boc thiazole
CID 18962487
2-(2-Methoxybut-3-yn-2-yl)-1,3-thiazole
CID 86669572
1-(1,3-Thiazol-2-yl)non-2-ynyl acetate
CID 102575380
Ethyl 4-(1,3-thiazol-2-yl)but-2-ynoate
CID 116011506
Methyl 4-(1,3-thiazol-2-yl)but-2-ynoate
CID 116011507
[(1S)-1-(1,3-thiazol-2-yl)ethyl] acetate
CID 133672494
Tert-butyl 3-(1,3-thiazol-2-yl)prop-2-ynoate
CID 165462610
1-(1,3-Thiazol-2-yl)propyl acetate
CID 174450576

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate (CID 172552226) is 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate is C#CC(C)(OC(=O)C(F)(F)F)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate?
The InChIKey is BTBPQRRRCBTKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2S/c1-3-8(2,6-13-4-5-16-6)15-7(14)9(10,11)12/h1,4-5H,2H3.
What are the key properties of 2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate?
2-(1,3-thiazol-2-yl)but-3-yn-2-yl 2,2,2-trifluoroacetate has a molecular weight of 249.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 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-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 172552226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).