3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid

C8H5BO2S3 — CID 44629976

IUPAC3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid
SMILESOB(O)c1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H5BO2S3/c10-9(11)6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10-11H
InChIKeyNCQLXXAFCGRZLW-UHFFFAOYSA-N
MW240.14 g/mol
LogP1.86
Rot. Bonds1

About 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid

3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid (PubChem CID 44629976) has the molecular formula C8H5BO2S3 and a molecular weight of 240.14 g/mol. Its IUPAC name is 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid.

Molecular Properties

Compound Name3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid
PubChem CID44629976
Molecular FormulaC8H5BO2S3
Molecular Weight240.14 g/mol
Exact Mass239.95
IUPAC Name3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid
SMILESOB(O)c1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H5BO2S3/c10-9(11)6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10-11H
InChIKeyNCQLXXAFCGRZLW-UHFFFAOYSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 51.86
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

Dithieno(3,2-b:2',3'-d)thiophene
CID 137985
2,2'-Bithiophene-5-boronic acid
CID 2776423
Thieno[3,2-b]thiophene-2-boronic Acid (contains varying amounts of Anhydride)
CID 10035286
2,2'-Bithieno[3,2-b]thiophene
CID 11300423
2,6-Dimethyldithieno[3,2-b:2',3'-d]thiophene
CID 614047
[2,2']Bi[thieno[3,2-b]thiophenyl] 4,4-dioxide
CID 102414083
2,2'-Bithieno[3,2-b]thiophene 1,1-dioxide
CID 102414086
Thieno[3,2-b]thiophene, 2-[2,2'-bithiophen]-5-yl-
CID 11174212
4-Thiophen-2-yl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 11346486
2,5-Di-thiophen-2-yl-thieno(3,2-b)thiophene
CID 11738270
4-phenyl-4H-phospholo[3,2-b:4,5-b']dithiophene
CID 12157964
2,2'-Bidithieno[3,2-b:2',3'-d]thiophene
CID 12964106

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid?
The IUPAC name of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid (CID 44629976) is 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid.
What is the SMILES notation for 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid?
The canonical SMILES for 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid is OB(O)c1cc2sc3ccsc3c2s1.
What is the InChIKey of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid?
The InChIKey is NCQLXXAFCGRZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BO2S3/c10-9(11)6-3-5-8(14-6)7-4(13-5)1-2-12-7/h1-3,10-11H.
What are the key properties of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid?
3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid has a molecular weight of 240.14 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-ylboronic acid is sourced from PubChem (CID 44629976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).