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

C15H21BFNO3S — CID 170803165

IUPAC3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCOc1ncc(F)cc1C=C(CS)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BFNO3S/c1-14(2)15(3,4)21-16(20-14)11(9-22)6-10-7-12(17)8-18-13(10)19-5/h6-8,22H,9H2,1-5H3
InChIKeyVCHSYLJKLRYVIM-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.17
Rot. Bonds4

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

3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170803165) has the molecular formula C15H21BFNO3S and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170803165
Molecular FormulaC15H21BFNO3S
Molecular Weight325.21 g/mol
Exact Mass325.13
IUPAC Name3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCOc1ncc(F)cc1C=C(CS)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BFNO3S/c1-14(2)15(3,4)21-16(20-14)11(9-22)6-10-7-12(17)8-18-13(10)19-5/h6-8,22H,9H2,1-5H3
InChIKeyVCHSYLJKLRYVIM-UHFFFAOYSA-N
XLogP3.17
TPSA40.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803034
3-(5-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802857
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
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
3-(6-chloro-4-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802783
3-(5-methoxy-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802996
3-(4-bromo-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804037
3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802943
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
5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170803850
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809680

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 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) is 3-(5-fluoro-2-methoxy-3-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-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is COc1ncc(F)cc1C=C(CS)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is VCHSYLJKLRYVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO3S/c1-14(2)15(3,4)21-16(20-14)11(9-22)6-10-7-12(17)8-18-13(10)19-5/h6-8,22H,9H2,1-5H3.
What are the key properties of 3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 325.21 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170803165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).