trithiophen-3-yl borate

C12H9BO3S3 — CID 69352648

IUPACtrithiophen-3-yl borate
SMILESc1cc(OB(Oc2ccsc2)Oc2ccsc2)cs1
InChIInChI=1S/C12H9BO3S3/c1-4-17-7-10(1)14-13(15-11-2-5-18-8-11)16-12-3-6-19-9-12/h1-9H
InChIKeyZZXIXXOCKRGGHY-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.39
Rot. Bonds6

About trithiophen-3-yl borate

trithiophen-3-yl borate (PubChem CID 69352648) has the molecular formula C12H9BO3S3 and a molecular weight of 308.21 g/mol. Its IUPAC name is trithiophen-3-yl borate.

Molecular Properties

Compound Nametrithiophen-3-yl borate
PubChem CID69352648
Molecular FormulaC12H9BO3S3
Molecular Weight308.21 g/mol
Exact Mass307.98
IUPAC Nametrithiophen-3-yl borate
SMILESc1cc(OB(Oc2ccsc2)Oc2ccsc2)cs1
InChIInChI=1S/C12H9BO3S3/c1-4-17-7-10(1)14-13(15-11-2-5-18-8-11)16-12-3-6-19-9-12/h1-9H
InChIKeyZZXIXXOCKRGGHY-UHFFFAOYSA-N
XLogP4.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 trithiophen-3-yl borate?
The IUPAC name of trithiophen-3-yl borate (CID 69352648) is trithiophen-3-yl borate.
What is the SMILES notation for trithiophen-3-yl borate?
The canonical SMILES for trithiophen-3-yl borate is c1cc(OB(Oc2ccsc2)Oc2ccsc2)cs1.
What is the InChIKey of trithiophen-3-yl borate?
The InChIKey is ZZXIXXOCKRGGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO3S3/c1-4-17-7-10(1)14-13(15-11-2-5-18-8-11)16-12-3-6-19-9-12/h1-9H.
What are the key properties of trithiophen-3-yl borate?
trithiophen-3-yl borate has a molecular weight of 308.21 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trithiophen-3-yl borate is sourced from PubChem (CID 69352648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).