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

C15H15BO4S — CID 115478828

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(CSc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H15BO4S/c17-16(18)12-3-1-2-11(8-12)10-21-13-4-5-14-15(9-13)20-7-6-19-14/h1-5,8-9,17-18H,6-7,10H2
InChIKeyYJFMBWVHLQGWTK-UHFFFAOYSA-N
MW302.16 g/mol
LogP1.43
Rot. Bonds4

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

[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid (PubChem CID 115478828) has the molecular formula C15H15BO4S and a molecular weight of 302.16 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
PubChem CID115478828
Molecular FormulaC15H15BO4S
Molecular Weight302.16 g/mol
Exact Mass302.08
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(CSc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H15BO4S/c17-16(18)12-3-1-2-11(8-12)10-21-13-4-5-14-15(9-13)20-7-6-19-14/h1-5,8-9,17-18H,6-7,10H2
InChIKeyYJFMBWVHLQGWTK-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

[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
[3-[(4-tert-butylphenyl)sulfanylmethyl]phenyl]boronic acid
CID 63456939
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
(25-borono-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)boronic acid
CID 102194902
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid
CID 63115226
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
CID 115478403
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid (CID 115478828) is [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid is OB(O)c1cccc(CSc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is YJFMBWVHLQGWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO4S/c17-16(18)12-3-1-2-11(8-12)10-21-13-4-5-14-15(9-13)20-7-6-19-14/h1-5,8-9,17-18H,6-7,10H2.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid?
[3-(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 [3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 115478828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).