methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C15H22BNO4S — CID 167506768

IUPACmethyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCCSc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)OC
InChIInChI=1S/C15H22BNO4S/c1-7-22-11-8-10(9-17-12(11)13(18)19-6)16-20-14(2,3)15(4,5)21-16/h8-9H,7H2,1-6H3
InChIKeyNGDHWZVHKVGGNB-UHFFFAOYSA-N
MW323.22 g/mol
LogP2.28
Rot. Bonds4

About methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 167506768) has the molecular formula C15H22BNO4S and a molecular weight of 323.22 g/mol. Its IUPAC name is methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID167506768
Molecular FormulaC15H22BNO4S
Molecular Weight323.22 g/mol
Exact Mass323.14
IUPAC Namemethyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESCCSc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)OC
InChIInChI=1S/C15H22BNO4S/c1-7-22-11-8-10(9-17-12(11)13(18)19-6)16-20-14(2,3)15(4,5)21-16/h8-9H,7H2,1-6H3
InChIKeyNGDHWZVHKVGGNB-UHFFFAOYSA-N
XLogP2.28
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-ethylsulfanyl-5-(1,2-oxazol-4-yl)pyridine-2-carboxylate
CID 170424255
methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142313896
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
methyl 3-ethylsulfanyl-5-(1-isocyanocyclopropyl)pyridine-2-carboxylate
CID 170527181
CID 166555025
CID 166555025
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
CID 134466850
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351
N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide
CID 76850018
2-methyl-N-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 168678105
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
CID 91052509
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 167506768) is methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is CCSc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)OC.
What is the InChIKey of methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is NGDHWZVHKVGGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO4S/c1-7-22-11-8-10(9-17-12(11)13(18)19-6)16-20-14(2,3)15(4,5)21-16/h8-9H,7H2,1-6H3.
What are the key properties of methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 323.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 167506768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).