2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol

C15H19BF3NO2S — CID 170803443

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cc(C(F)(F)F)ccn2)CS)OC1(C)C
InChIInChI=1S/C15H19BF3NO2S/c1-13(2)14(3,4)22-16(21-13)11(9-23)8-12-7-10(5-6-20-12)15(17,18)19/h5-8,23H,9H2,1-4H3
InChIKeyQBMZWDARGNBIFJ-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.05
Rot. Bonds3

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol (PubChem CID 170803443) has the molecular formula C15H19BF3NO2S and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol
PubChem CID170803443
Molecular FormulaC15H19BF3NO2S
Molecular Weight345.20 g/mol
Exact Mass345.12
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cc(C(F)(F)F)ccn2)CS)OC1(C)C
InChIInChI=1S/C15H19BF3NO2S/c1-13(2)14(3,4)22-16(21-13)11(9-23)8-12-7-10(5-6-20-12)15(17,18)19/h5-8,23H,9H2,1-4H3
InChIKeyQBMZWDARGNBIFJ-UHFFFAOYSA-N
XLogP4.05
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol (CID 170803443) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2cc(C(F)(F)F)ccn2)CS)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol?
The InChIKey is QBMZWDARGNBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3NO2S/c1-13(2)14(3,4)22-16(21-13)11(9-23)8-12-7-10(5-6-20-12)15(17,18)19/h5-8,23H,9H2,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol has a molecular weight of 345.20 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol is sourced from PubChem (CID 170803443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).