[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid

C12H16BNO4S — CID 67452037

IUPAC[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid
SMILESO=C(COc1ccc(B(O)O)cc1)N1CCSCC1
InChIInChI=1S/C12H16BNO4S/c15-12(14-5-7-19-8-6-14)9-18-11-3-1-10(2-4-11)13(16)17/h1-4,16-17H,5-9H2
InChIKeyQMMDHYQSPWWLFR-UHFFFAOYSA-N
MW281.14 g/mol
LogP-0.68
Rot. Bonds4

About [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid

[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid (PubChem CID 67452037) has the molecular formula C12H16BNO4S and a molecular weight of 281.14 g/mol. Its IUPAC name is [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid
PubChem CID67452037
Molecular FormulaC12H16BNO4S
Molecular Weight281.14 g/mol
Exact Mass281.09
IUPAC Name[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid
SMILESO=C(COc1ccc(B(O)O)cc1)N1CCSCC1
InChIInChI=1S/C12H16BNO4S/c15-12(14-5-7-19-8-6-14)9-18-11-3-1-10(2-4-11)13(16)17/h1-4,16-17H,5-9H2
InChIKeyQMMDHYQSPWWLFR-UHFFFAOYSA-N
XLogP-0.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-1-thiomorpholin-4-ylethanone
CID 143724139
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiomorpholine-4-carboxamide
CID 118776743
2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
CID 56797127
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid?
The IUPAC name of [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid (CID 67452037) is [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid?
The canonical SMILES for [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid is O=C(COc1ccc(B(O)O)cc1)N1CCSCC1.
What is the InChIKey of [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid?
The InChIKey is QMMDHYQSPWWLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4S/c15-12(14-5-7-19-8-6-14)9-18-11-3-1-10(2-4-11)13(16)17/h1-4,16-17H,5-9H2.
What are the key properties of [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid?
[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid has a molecular weight of 281.14 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid is sourced from PubChem (CID 67452037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).