sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate

C8H12BNaO3S — CID 131730281

IUPACsodium (5-butylthiophen-2-yl)oxy-hydroxyborinate
SMILESCCCCc1ccc(OB([O-])O)s1.[Na+]
InChIInChI=1S/C8H12BO3S.Na/c1-2-3-4-7-5-6-8(13-7)12-9(10)11;/h5-6,10H,2-4H2,1H3;/q-1;+1
InChIKeyDJZQSCGVHLXGOF-UHFFFAOYSA-N
MW222.05 g/mol
LogP-2.19
Rot. Bonds5

About sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate

sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate (PubChem CID 131730281) has the molecular formula C8H12BNaO3S and a molecular weight of 222.05 g/mol. Its IUPAC name is sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate.

Molecular Properties

Compound Namesodium (5-butylthiophen-2-yl)oxy-hydroxyborinate
PubChem CID131730281
Molecular FormulaC8H12BNaO3S
Molecular Weight222.05 g/mol
Exact Mass222.05
IUPAC Namesodium (5-butylthiophen-2-yl)oxy-hydroxyborinate
SMILESCCCCc1ccc(OB([O-])O)s1.[Na+]
InChIInChI=1S/C8H12BO3S.Na/c1-2-3-4-7-5-6-8(13-7)12-9(10)11;/h5-6,10H,2-4H2,1H3;/q-1;+1
InChIKeyDJZQSCGVHLXGOF-UHFFFAOYSA-N
XLogP-2.19
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
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 sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate?
The IUPAC name of sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate (CID 131730281) is sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate.
What is the SMILES notation for sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate?
The canonical SMILES for sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate is CCCCc1ccc(OB([O-])O)s1.[Na+].
What is the InChIKey of sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate?
The InChIKey is DJZQSCGVHLXGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BO3S.Na/c1-2-3-4-7-5-6-8(13-7)12-9(10)11;/h5-6,10H,2-4H2,1H3;/q-1;+1.
What are the key properties of sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate?
sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate has a molecular weight of 222.05 g/mol, XLogP of -2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-butylthiophen-2-yl)oxy-hydroxyborinate is sourced from PubChem (CID 131730281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).