2-aminobenzenethiol tetrafluoroborate

C6H7BF4NS- — CID 160904546

IUPAC2-aminobenzenethiol tetrafluoroborate
SMILESF[B-](F)(F)F.Nc1ccccc1S
InChIInChI=1S/C6H7NS.BF4/c7-5-3-1-2-4-6(5)8;2-1(3,4)5/h1-4,8H,7H2;/q;-1
InChIKeySPYOPMGTESIZJM-UHFFFAOYSA-N
MW212.00 g/mol
LogP2.86
Rot. Bonds

About 2-aminobenzenethiol tetrafluoroborate

2-aminobenzenethiol tetrafluoroborate (PubChem CID 160904546) has the molecular formula C6H7BF4NS- and a molecular weight of 212.00 g/mol. Its IUPAC name is 2-aminobenzenethiol tetrafluoroborate.

Molecular Properties

Compound Name2-aminobenzenethiol tetrafluoroborate
PubChem CID160904546
Molecular FormulaC6H7BF4NS-
Molecular Weight212.00 g/mol
Exact Mass212.03
IUPAC Name2-aminobenzenethiol tetrafluoroborate
SMILESF[B-](F)(F)F.Nc1ccccc1S
InChIInChI=1S/C6H7NS.BF4/c7-5-3-1-2-4-6(5)8;2-1(3,4)5/h1-4,8H,7H2;/q;-1
InChIKeySPYOPMGTESIZJM-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.00
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol tetrafluoroborate?
The IUPAC name of 2-aminobenzenethiol tetrafluoroborate (CID 160904546) is 2-aminobenzenethiol tetrafluoroborate.
What is the SMILES notation for 2-aminobenzenethiol tetrafluoroborate?
The canonical SMILES for 2-aminobenzenethiol tetrafluoroborate is F[B-](F)(F)F.Nc1ccccc1S.
What is the InChIKey of 2-aminobenzenethiol tetrafluoroborate?
The InChIKey is SPYOPMGTESIZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS.BF4/c7-5-3-1-2-4-6(5)8;2-1(3,4)5/h1-4,8H,7H2;/q;-1.
What are the key properties of 2-aminobenzenethiol tetrafluoroborate?
2-aminobenzenethiol tetrafluoroborate has a molecular weight of 212.00 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol tetrafluoroborate is sourced from PubChem (CID 160904546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).