1,3,2-Benzothiazaborol-2(3H)-yl

C6H5BNS — CID 71330181

IUPAC—
SMILES[B]1Nc2ccccc2S1
InChIInChI=1S/C6H5BNS/c1-2-4-6-5(3-1)8-7-9-6/h1-4,8H
InChIKeyBDOKEFWUAYLGSF-UHFFFAOYSA-N
MW133.99 g/mol
LogP1.74
Rot. Bonds

About 1,3,2-Benzothiazaborol-2(3H)-yl

1,3,2-Benzothiazaborol-2(3H)-yl (PubChem CID 71330181) has the molecular formula C6H5BNS and a molecular weight of 133.99 g/mol.

Molecular Properties

Compound Name1,3,2-Benzothiazaborol-2(3H)-yl
PubChem CID71330181
Molecular FormulaC6H5BNS
Molecular Weight133.99 g/mol
Exact Mass134.02
IUPAC Name—
SMILES[B]1Nc2ccccc2S1
InChIInChI=1S/C6H5BNS/c1-2-4-6-5(3-1)8-7-9-6/h1-4,8H
InChIKeyBDOKEFWUAYLGSF-UHFFFAOYSA-N
XLogP1.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.99
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Aminothiophenol
CID 8713
2-Amino-5-fluorobenzene-1-thiol
CID 320547
Benzenethiol, 2-amino-, hydrochloride (1:1)
CID 76794
2-Aminophenylsulphur pentafluoride
CID 49846465
Zinc, bis(2-aminophenylthio)-
CID 432381
1,3,2-Benzothiazaborole, 2,3-dihydro-2-phenyl-
CID 204402
2-Amino-4-fluorobenzene-1-thiol
CID 11105480
2-phenyl-3H-1,3,2-benzothiazaphosphole
CID 12670054
2-Phenyl-2,3-dihydro-1,3,2-benzothiazaphosphole 2-oxide
CID 14966639
2-Aminobenzenethiolate
CID 3451417
Benzodithiazole
CID 13956210
2-(Disulfanyl)aniline
CID 19418357

Frequently Asked Questions

What is the IUPAC name of 1,3,2-Benzothiazaborol-2(3H)-yl?
The IUPAC name of 1,3,2-Benzothiazaborol-2(3H)-yl (CID 71330181) is not available.
What is the SMILES notation for 1,3,2-Benzothiazaborol-2(3H)-yl?
The canonical SMILES for 1,3,2-Benzothiazaborol-2(3H)-yl is [B]1Nc2ccccc2S1.
What is the InChIKey of 1,3,2-Benzothiazaborol-2(3H)-yl?
The InChIKey is BDOKEFWUAYLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BNS/c1-2-4-6-5(3-1)8-7-9-6/h1-4,8H.
What are the key properties of 1,3,2-Benzothiazaborol-2(3H)-yl?
1,3,2-Benzothiazaborol-2(3H)-yl has a molecular weight of 133.99 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-Benzothiazaborol-2(3H)-yl is sourced from PubChem (CID 71330181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).