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

C14H20BNO2S — CID 74890720

IUPAC2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCSc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-7-12(19-5)16-10-11/h6-10H,1-5H3/b9-8+
InChIKeyMTGNTJQBNWXEMY-CMDGGOBGSA-N
MW277.20 g/mol
LogP3.45
Rot. Bonds3

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

2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 74890720) has the molecular formula C14H20BNO2S and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID74890720
Molecular FormulaC14H20BNO2S
Molecular Weight277.20 g/mol
Exact Mass277.13
IUPAC Name2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCSc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-7-12(19-5)16-10-11/h6-10H,1-5H3/b9-8+
InChIKeyMTGNTJQBNWXEMY-CMDGGOBGSA-N
XLogP3.45
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 74890720) is 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CSc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is MTGNTJQBNWXEMY-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-7-12(19-5)16-10-11/h6-10H,1-5H3/b9-8+.
What are the key properties of 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 277.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 74890720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).