3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C15H21BFNO2S — CID 170802781

IUPAC3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCc1ccc(F)c(C=C(CS)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C15H21BFNO2S/c1-10-6-7-12(17)13(18-10)8-11(9-21)16-19-14(2,3)15(4,5)20-16/h6-8,21H,9H2,1-5H3
InChIKeyZBDQUKMCBCBXKB-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.47
Rot. Bonds3

About 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170802781) has the molecular formula C15H21BFNO2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170802781
Molecular FormulaC15H21BFNO2S
Molecular Weight309.22 g/mol
Exact Mass309.14
IUPAC Name3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCc1ccc(F)c(C=C(CS)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C15H21BFNO2S/c1-10-6-7-12(17)13(18-10)8-11(9-21)16-19-14(2,3)15(4,5)20-16/h6-8,21H,9H2,1-5H3
InChIKeyZBDQUKMCBCBXKB-UHFFFAOYSA-N
XLogP3.47
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.47
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 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170802781) is 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is Cc1ccc(F)c(C=C(CS)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is ZBDQUKMCBCBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO2S/c1-10-6-7-12(17)13(18-10)8-11(9-21)16-19-14(2,3)15(4,5)20-16/h6-8,21H,9H2,1-5H3.
What are the key properties of 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 309.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170802781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).