[4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid

C8H10BNO4S — CID 142782125

IUPAC[4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid
SMILESNC(=O)CSc1ccc(OB(O)O)cc1
InChIInChI=1S/C8H10BNO4S/c10-8(11)5-15-7-3-1-6(2-4-7)14-9(12)13/h1-4,12-13H,5H2,(H2,10,11)
InChIKeyHFYPFTAFSSSDEF-UHFFFAOYSA-N
MW227.05 g/mol
LogP-0.39
Rot. Bonds5

About [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid

[4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid (PubChem CID 142782125) has the molecular formula C8H10BNO4S and a molecular weight of 227.05 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid
PubChem CID142782125
Molecular FormulaC8H10BNO4S
Molecular Weight227.05 g/mol
Exact Mass227.04
IUPAC Name[4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid
SMILESNC(=O)CSc1ccc(OB(O)O)cc1
InChIInChI=1S/C8H10BNO4S/c10-8(11)5-15-7-3-1-6(2-4-7)14-9(12)13/h1-4,12-13H,5H2,(H2,10,11)
InChIKeyHFYPFTAFSSSDEF-UHFFFAOYSA-N
XLogP-0.39
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.05
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(8-methoxydibenzofuran-2-yl)sulfanylacetamide
CID 11536559
2-[(6-amino-3-pyridinyl)sulfanyl]acetamide
CID 43302194
N-[4-(2-amino-2-oxoethyl)sulfanylphenyl]cyclopropanecarboxamide
CID 19317764
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 113384918
2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 22784525
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
2-[4-[4-(2-acetyloxyethylsulfanyl)phenoxy]phenyl]sulfanylethyl acetate
CID 3091140
2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide
CID 50958751
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550531

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid?
The IUPAC name of [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid (CID 142782125) is [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid.
What is the SMILES notation for [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid?
The canonical SMILES for [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid is NC(=O)CSc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid?
The InChIKey is HFYPFTAFSSSDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO4S/c10-8(11)5-15-7-3-1-6(2-4-7)14-9(12)13/h1-4,12-13H,5H2,(H2,10,11).
What are the key properties of [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid?
[4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid has a molecular weight of 227.05 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethyl)sulfanylphenoxy]boronic acid is sourced from PubChem (CID 142782125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).