5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione

C13H17BFNO2S — CID 74789057

IUPAC5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione
SMILESCC1(C)OB(/C=C/c2cc(F)c[nH]c2=S)OC1(C)C
InChIInChI=1S/C13H17BFNO2S/c1-12(2)13(3,4)18-14(17-12)6-5-9-7-10(15)8-16-11(9)19/h5-8H,1-4H3,(H,16,19)/b6-5+
InChIKeyBSVDGHARJUBTCF-AATRIKPKSA-N
MW281.16 g/mol
LogP3.53
Rot. Bonds2

About 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione

5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione (PubChem CID 74789057) has the molecular formula C13H17BFNO2S and a molecular weight of 281.16 g/mol. Its IUPAC name is 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione
PubChem CID74789057
Molecular FormulaC13H17BFNO2S
Molecular Weight281.16 g/mol
Exact Mass281.11
IUPAC Name5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione
SMILESCC1(C)OB(/C=C/c2cc(F)c[nH]c2=S)OC1(C)C
InChIInChI=1S/C13H17BFNO2S/c1-12(2)13(3,4)18-14(17-12)6-5-9-7-10(15)8-16-11(9)19/h5-8H,1-4H3,(H,16,19)/b6-5+
InChIKeyBSVDGHARJUBTCF-AATRIKPKSA-N
XLogP3.53
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole
CID 165468769
3-fluoro-2,6-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74888595
2-fluoro-6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
CID 74789526
4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
CID 175521175
6-fluoro-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 57416678
6-chloro-2-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789096
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol
CID 165468199
4,4,5,5-tetramethyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,2-dioxaborolane
CID 23088099
methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
CID 90419139
4-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416520
2-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643894
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
CID 74789121

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione?
The IUPAC name of 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione (CID 74789057) is 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione.
What is the SMILES notation for 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione?
The canonical SMILES for 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione is CC1(C)OB(/C=C/c2cc(F)c[nH]c2=S)OC1(C)C.
What is the InChIKey of 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione?
The InChIKey is BSVDGHARJUBTCF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17BFNO2S/c1-12(2)13(3,4)18-14(17-12)6-5-9-7-10(15)8-16-11(9)19/h5-8H,1-4H3,(H,16,19)/b6-5+.
What are the key properties of 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione?
5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione has a molecular weight of 281.16 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione is sourced from PubChem (CID 74789057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).