3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C15H22BN2O6S- — CID 90425188

IUPAC3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCOC(=O)CN(c1cncc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)[O-]
InChIInChI=1S/C15H23BN2O6S/c1-6-22-13(19)10-18(25(20)21)12-7-11(8-17-9-12)16-23-14(2,3)15(4,5)24-16/h7-9H,6,10H2,1-5H3,(H,20,21)/p-1
InChIKeyBVTTYHQSUIMMNN-UHFFFAOYSA-M
MW369.23 g/mol
LogP0.54
Rot. Bonds6

About 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 90425188) has the molecular formula C15H22BN2O6S- and a molecular weight of 369.23 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID90425188
Molecular FormulaC15H22BN2O6S-
Molecular Weight369.23 g/mol
Exact Mass369.13
IUPAC Name3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCOC(=O)CN(c1cncc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)[O-]
InChIInChI=1S/C15H23BN2O6S/c1-6-22-13(19)10-18(25(20)21)12-7-11(8-17-9-12)16-23-14(2,3)15(4,5)24-16/h7-9H,6,10H2,1-5H3,(H,20,21)/p-1
InChIKeyBVTTYHQSUIMMNN-UHFFFAOYSA-M
XLogP0.54
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 90425188) is 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCOC(=O)CN(c1cncc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)[O-].
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BVTTYHQSUIMMNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23BN2O6S/c1-6-22-13(19)10-18(25(20)21)12-7-11(8-17-9-12)16-23-14(2,3)15(4,5)24-16/h7-9H,6,10H2,1-5H3,(H,20,21)/p-1.
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 369.23 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 90425188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).