2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone

C14H20BNO4S — CID 90833602

IUPAC2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
SMILESCS(=O)CC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H20BNO4S/c1-13(2)14(3,4)20-15(19-13)11-6-10(7-16-8-11)12(17)9-21(5)18/h6-8H,9H2,1-5H3
InChIKeyTVWORARQTLEBOD-UHFFFAOYSA-N
MW309.20 g/mol
LogP0.94
Rot. Bonds4

About 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone

2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone (PubChem CID 90833602) has the molecular formula C14H20BNO4S and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
PubChem CID90833602
Molecular FormulaC14H20BNO4S
Molecular Weight309.20 g/mol
Exact Mass309.12
IUPAC Name2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
SMILESCS(=O)CC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H20BNO4S/c1-13(2)14(3,4)20-15(19-13)11-6-10(7-16-8-11)12(17)9-21(5)18/h6-8H,9H2,1-5H3
InChIKeyTVWORARQTLEBOD-UHFFFAOYSA-N
XLogP0.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 50.94
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

N-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetamide
CID 59619737
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)-3-pyridinyl]formamide
CID 163343031
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
CID 170824995
3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 90425188
2-[2-[(R)-methylsulfinyl]ethylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 99905740
1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 58412363
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-enal
CID 170482853
2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline
CID 163719608
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone?
The IUPAC name of 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone (CID 90833602) is 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone is CS(=O)CC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone?
The InChIKey is TVWORARQTLEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4S/c1-13(2)14(3,4)20-15(19-13)11-6-10(7-16-8-11)12(17)9-21(5)18/h6-8H,9H2,1-5H3.
What are the key properties of 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone?
2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone has a molecular weight of 309.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 90833602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).