S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate

C15H20BF3N2O3S — CID 170804659

IUPACS-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1cn[nH]c1C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BF3N2O3S/c1-9(22)25-8-11(16-23-13(2,3)14(4,5)24-16)6-10-7-20-21-12(10)15(17,18)19/h6-7H,8H2,1-5H3,(H,20,21)
InChIKeySTEQKMVGGNDODX-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.72
Rot. Bonds4

About S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate

S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate (PubChem CID 170804659) has the molecular formula C15H20BF3N2O3S and a molecular weight of 376.21 g/mol. Its IUPAC name is S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate
PubChem CID170804659
Molecular FormulaC15H20BF3N2O3S
Molecular Weight376.21 g/mol
Exact Mass376.12
IUPAC NameS-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1cn[nH]c1C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BF3N2O3S/c1-9(22)25-8-11(16-23-13(2,3)14(4,5)24-16)6-10-7-20-21-12(10)15(17,18)19/h6-7H,8H2,1-5H3,(H,20,21)
InChIKeySTEQKMVGGNDODX-UHFFFAOYSA-N
XLogP3.72
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide
CID 170807917
S-[3-(3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804184
S-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805038
S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804215
S-[3-(4-formyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804487
S-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805166
S-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805455
S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393
S-[3-(2-chloro-3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805646
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetic acid
CID 170804996
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805131
S-[3-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178

Frequently Asked Questions

What is the IUPAC name of S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate (CID 170804659) is S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1cn[nH]c1C(F)(F)F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate?
The InChIKey is STEQKMVGGNDODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3N2O3S/c1-9(22)25-8-11(16-23-13(2,3)14(4,5)24-16)6-10-7-20-21-12(10)15(17,18)19/h6-7H,8H2,1-5H3,(H,20,21).
What are the key properties of S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate?
S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate has a molecular weight of 376.21 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 170804659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).