CID 89011087

C8H6BNOS — CID 89011087

IUPAC—
SMILES[B]c1ccc2nc(OC)sc2c1
InChIInChI=1S/C8H6BNOS/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3
InChIKeyROYLKGDYXONNIS-UHFFFAOYSA-N
MW175.02 g/mol
LogP1.10
Rot. Bonds1

About CID 89011087

CID 89011087 (PubChem CID 89011087) has the molecular formula C8H6BNOS and a molecular weight of 175.02 g/mol.

Molecular Properties

Compound NameCID 89011087
PubChem CID89011087
Molecular FormulaC8H6BNOS
Molecular Weight175.02 g/mol
Exact Mass175.03
IUPAC Name—
SMILES[B]c1ccc2nc(OC)sc2c1
InChIInChI=1S/C8H6BNOS/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3
InChIKeyROYLKGDYXONNIS-UHFFFAOYSA-N
XLogP1.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.02
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
2-methoxy-6-(2-methoxyethoxy)-1,3-benzothiazole
CID 67575086
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
(2-methoxy-1,3-benzothiazol-6-yl)-morpholin-4-ylmethanone
CID 177077642
(6-methoxy-1,3-benzothiazol-2-yl)oxy-methylphosphinic acid
CID 175512314
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
2-[(3,5-dimethoxyphenyl)methoxy]-1,3-benzothiazole
CID 162662494
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
CID 158604119
CID 158604119
2-methoxy-1,3-benzothiazol-7-ol
CID 145146192
3-[(2-methoxy-1,3-benzothiazol-6-yl)sulfamoyl]-N,N-dimethylbenzamide
CID 99800913
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996

Frequently Asked Questions

What is the IUPAC name of CID 89011087?
The IUPAC name of CID 89011087 (CID 89011087) is not available.
What is the SMILES notation for CID 89011087?
The canonical SMILES for CID 89011087 is [B]c1ccc2nc(OC)sc2c1.
What is the InChIKey of CID 89011087?
The InChIKey is ROYLKGDYXONNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BNOS/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3.
What are the key properties of CID 89011087?
CID 89011087 has a molecular weight of 175.02 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89011087 is sourced from PubChem (CID 89011087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).