1-benzothiophene borate

C8H6BO3S-3 — CID 19601166

IUPAC1-benzothiophene borate
SMILES[O-]B([O-])[O-].c1ccc2sccc2c1
InChIInChI=1S/C8H6S.BO3/c1-2-4-8-7(3-1)5-6-9-8;2-1(3)4/h1-6H;/q;-3
InChIKeyVUJLDSOCUDYILY-UHFFFAOYSA-N
MW193.01 g/mol
LogP-1.05
Rot. Bonds

About 1-benzothiophene borate

1-benzothiophene borate (PubChem CID 19601166) has the molecular formula C8H6BO3S-3 and a molecular weight of 193.01 g/mol. Its IUPAC name is 1-benzothiophene borate.

Molecular Properties

Compound Name1-benzothiophene borate
PubChem CID19601166
Molecular FormulaC8H6BO3S-3
Molecular Weight193.01 g/mol
Exact Mass193.01
IUPAC Name1-benzothiophene borate
SMILES[O-]B([O-])[O-].c1ccc2sccc2c1
InChIInChI=1S/C8H6S.BO3/c1-2-4-8-7(3-1)5-6-9-8;2-1(3)4/h1-6H;/q;-3
InChIKeyVUJLDSOCUDYILY-UHFFFAOYSA-N
XLogP-1.05
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophene
CID 175697738
1-benzothiophene
CID 7221
1-benzothiophene;gadolinium;hydrochloride
CID 174939578
1-benzothiophene;thiophene
CID 67877268
1-benzothiophene;propan-2-amine
CID 67916286
1-benzothiophene;cyclopenta-1,3-diene
CID 145348127
1-benzothiophene;ethane;propan-2-one
CID 90838293
CID 174953800
CID 174953800
1-benzothiophene;1-benzothiophen-2-ylboronic acid
CID 159856249
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
1-benzothiophene;2H-thiadiazine
CID 174703745
1-benzothiophene;N-hydroxy-N-propan-2-ylacetamide
CID 91126069

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene borate?
The IUPAC name of 1-benzothiophene borate (CID 19601166) is 1-benzothiophene borate.
What is the SMILES notation for 1-benzothiophene borate?
The canonical SMILES for 1-benzothiophene borate is [O-]B([O-])[O-].c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene borate?
The InChIKey is VUJLDSOCUDYILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.BO3/c1-2-4-8-7(3-1)5-6-9-8;2-1(3)4/h1-6H;/q;-3.
What are the key properties of 1-benzothiophene borate?
1-benzothiophene borate has a molecular weight of 193.01 g/mol, XLogP of -1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene borate is sourced from PubChem (CID 19601166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).