2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde

C15H19BFNO3S — CID 170803162

IUPAC2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde
SMILESCC1(C)OB(C(=Cc2cnc(F)c(C=O)c2)CS)OC1(C)C
InChIInChI=1S/C15H19BFNO3S/c1-14(2)15(3,4)21-16(20-14)12(9-22)6-10-5-11(8-19)13(17)18-7-10/h5-8,22H,9H2,1-4H3
InChIKeyAJIRFGXTNRSFHS-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.98
Rot. Bonds4

About 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde

2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde (PubChem CID 170803162) has the molecular formula C15H19BFNO3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde
PubChem CID170803162
Molecular FormulaC15H19BFNO3S
Molecular Weight323.20 g/mol
Exact Mass323.12
IUPAC Name2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde
SMILESCC1(C)OB(C(=Cc2cnc(F)c(C=O)c2)CS)OC1(C)C
InChIInChI=1S/C15H19BFNO3S/c1-14(2)15(3,4)21-16(20-14)12(9-22)6-10-5-11(8-19)13(17)18-7-10/h5-8,22H,9H2,1-4H3
InChIKeyAJIRFGXTNRSFHS-UHFFFAOYSA-N
XLogP2.98
TPSA48.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
3-(6-fluoro-4-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802785
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972
3-(6-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802559
3-(4-bromo-3,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804034
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-ene-1-thiol
CID 170803956
3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803216
3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803165
3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804004
2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170803020
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803644

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde (CID 170803162) is 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde is CC1(C)OB(C(=Cc2cnc(F)c(C=O)c2)CS)OC1(C)C.
What is the InChIKey of 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde?
The InChIKey is AJIRFGXTNRSFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO3S/c1-14(2)15(3,4)21-16(20-14)12(9-22)6-10-5-11(8-19)13(17)18-7-10/h5-8,22H,9H2,1-4H3.
What are the key properties of 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde?
2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde has a molecular weight of 323.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 170803162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).