[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid

C13H15BO4S — CID 107781464

IUPAC[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid
SMILESCc1occc1SCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C13H15BO4S/c1-10-13(6-7-17-10)19-9-8-18-12-4-2-11(3-5-12)14(15)16/h2-7,15-16H,8-9H2,1H3
InChIKeyUNFHZDAJBZJYPX-UHFFFAOYSA-N
MW278.14 g/mol
LogP1.44
Rot. Bonds6

About [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid

[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid (PubChem CID 107781464) has the molecular formula C13H15BO4S and a molecular weight of 278.14 g/mol. Its IUPAC name is [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid
PubChem CID107781464
Molecular FormulaC13H15BO4S
Molecular Weight278.14 g/mol
Exact Mass278.08
IUPAC Name[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid
SMILESCc1occc1SCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C13H15BO4S/c1-10-13(6-7-17-10)19-9-8-18-12-4-2-11(3-5-12)14(15)16/h2-7,15-16H,8-9H2,1H3
InChIKeyUNFHZDAJBZJYPX-UHFFFAOYSA-N
XLogP1.44
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid (CID 107781464) is [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid is Cc1occc1SCCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid?
The InChIKey is UNFHZDAJBZJYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BO4S/c1-10-13(6-7-17-10)19-9-8-18-12-4-2-11(3-5-12)14(15)16/h2-7,15-16H,8-9H2,1H3.
What are the key properties of [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid?
[4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid has a molecular weight of 278.14 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylfuran-3-yl)sulfanylethoxy]phenyl]boronic acid is sourced from PubChem (CID 107781464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).