ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane

C15H25BN2O3S — CID 123568359

IUPACethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane
SMILESCC/S(C)=N/c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC
InChIInChI=1S/C15H25BN2O3S/c1-8-22(7)18-12-9-11(10-17-13(12)19-6)16-20-14(2,3)15(4,5)21-16/h9-10H,8H2,1-7H3
InChIKeyZDLRUAWBXKUKTO-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.47
Rot. Bonds4

About ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane

ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane (PubChem CID 123568359) has the molecular formula C15H25BN2O3S and a molecular weight of 324.26 g/mol. Its IUPAC name is ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane.

Molecular Properties

Compound Nameethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane
PubChem CID123568359
Molecular FormulaC15H25BN2O3S
Molecular Weight324.26 g/mol
Exact Mass324.17
IUPAC Nameethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane
SMILESCC/S(C)=N/c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC
InChIInChI=1S/C15H25BN2O3S/c1-8-22(7)18-12-9-11(10-17-13(12)19-6)16-20-14(2,3)15(4,5)21-16/h9-10H,8H2,1-7H3
InChIKeyZDLRUAWBXKUKTO-UHFFFAOYSA-N
XLogP2.47
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58255769
3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 130114420
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
3-bromo-5-iodo-2-methoxypyridine;3-bromo-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158057323
2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351
2-methoxy-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67981970
2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174100884
2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 67982093
2-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847630
3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 90286437

Frequently Asked Questions

What is the IUPAC name of ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane?
The IUPAC name of ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane (CID 123568359) is ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane.
What is the SMILES notation for ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane?
The canonical SMILES for ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane is CC/S(C)=N/c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC.
What is the InChIKey of ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane?
The InChIKey is ZDLRUAWBXKUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3S/c1-8-22(7)18-12-9-11(10-17-13(12)19-6)16-20-14(2,3)15(4,5)21-16/h9-10H,8H2,1-7H3.
What are the key properties of ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane?
ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane has a molecular weight of 324.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane is sourced from PubChem (CID 123568359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).