[5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid

C15H13BO2S2 — CID 23655486

IUPAC[5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(CSc3ccccc3)ccc2s1
InChIInChI=1S/C15H13BO2S2/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2
InChIKeyNKBQQHAXUYEGJK-UHFFFAOYSA-N
MW300.21 g/mol
LogP2.87
Rot. Bonds4

About [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid

[5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655486) has the molecular formula C15H13BO2S2 and a molecular weight of 300.21 g/mol. Its IUPAC name is [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid
PubChem CID23655486
Molecular FormulaC15H13BO2S2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC Name[5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(CSc3ccccc3)ccc2s1
InChIInChI=1S/C15H13BO2S2/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2
InChIKeyNKBQQHAXUYEGJK-UHFFFAOYSA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid (CID 23655486) is [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid is OB(O)c1cc2cc(CSc3ccccc3)ccc2s1.
What is the InChIKey of [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid?
The InChIKey is NKBQQHAXUYEGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BO2S2/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2.
What are the key properties of [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid?
[5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid has a molecular weight of 300.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenylsulfanylmethyl)-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).