[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid

C15H15BO4S — CID 115478827

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15BO4S/c17-16(18)13-4-2-1-3-11(13)10-21-12-5-6-14-15(9-12)20-8-7-19-14/h1-6,9,17-18H,7-8,10H2
InChIKeyYUWHTYWVNIMDNY-UHFFFAOYSA-N
MW302.16 g/mol
LogP1.43
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid

[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid (PubChem CID 115478827) has the molecular formula C15H15BO4S and a molecular weight of 302.16 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
PubChem CID115478827
Molecular FormulaC15H15BO4S
Molecular Weight302.16 g/mol
Exact Mass302.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15BO4S/c17-16(18)13-4-2-1-3-11(13)10-21-12-5-6-14-15(9-12)20-8-7-19-14/h1-6,9,17-18H,7-8,10H2
InChIKeyYUWHTYWVNIMDNY-UHFFFAOYSA-N
XLogP1.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 51.43
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

6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478828
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-methylpyridin-2-amine
CID 115478990
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid
CID 54968934
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid (CID 115478827) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid is OB(O)c1ccccc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is YUWHTYWVNIMDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO4S/c17-16(18)13-4-2-1-3-11(13)10-21-12-5-6-14-15(9-12)20-8-7-19-14/h1-6,9,17-18H,7-8,10H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 302.16 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 115478827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).