[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid

C13H19BO4S — CID 107754343

IUPAC[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSC2CCOC2C)c1
InChIInChI=1S/C13H19BO4S/c1-9-13(5-6-18-9)19-8-10-7-11(17-2)3-4-12(10)14(15)16/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3
InChIKeyQXKKXUHLTFBPJK-UHFFFAOYSA-N
MW282.17 g/mol
LogP0.79
Rot. Bonds5

About [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid

[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 107754343) has the molecular formula C13H19BO4S and a molecular weight of 282.17 g/mol. Its IUPAC name is [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID107754343
Molecular FormulaC13H19BO4S
Molecular Weight282.17 g/mol
Exact Mass282.11
IUPAC Name[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CSC2CCOC2C)c1
InChIInChI=1S/C13H19BO4S/c1-9-13(5-6-18-9)19-8-10-7-11(17-2)3-4-12(10)14(15)16/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3
InChIKeyQXKKXUHLTFBPJK-UHFFFAOYSA-N
XLogP0.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 50.79
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

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane
CID 103847340
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107746094
[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
CID 65327740
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
[2-(butylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327701
1-(2,5-dimethoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfanylethanamine
CID 107762559
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327845
[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 65327539
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754388
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid (CID 107754343) is [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid is COc1ccc(B(O)O)c(CSC2CCOC2C)c1.
What is the InChIKey of [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is QXKKXUHLTFBPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4S/c1-9-13(5-6-18-9)19-8-10-7-11(17-2)3-4-12(10)14(15)16/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3.
What are the key properties of [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid?
[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 282.17 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 107754343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).