4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole

C8H12BNO2S — CID 22180767

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole
SMILESCC1(C)COB(c2cnsc2)OC1
InChIInChI=1S/C8H12BNO2S/c1-8(2)5-11-9(12-6-8)7-3-10-13-4-7/h3-4H,5-6H2,1-2H3
InChIKeyOXYTYYYUACZTIU-UHFFFAOYSA-N
MW197.07 g/mol
LogP0.91
Rot. Bonds1

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole (PubChem CID 22180767) has the molecular formula C8H12BNO2S and a molecular weight of 197.07 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole
PubChem CID22180767
Molecular FormulaC8H12BNO2S
Molecular Weight197.07 g/mol
Exact Mass197.07
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole
SMILESCC1(C)COB(c2cnsc2)OC1
InChIInChI=1S/C8H12BNO2S/c1-8(2)5-11-9(12-6-8)7-3-10-13-4-7/h3-4H,5-6H2,1-2H3
InChIKeyOXYTYYYUACZTIU-UHFFFAOYSA-N
XLogP0.91
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole (CID 22180767) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole is CC1(C)COB(c2cnsc2)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole?
The InChIKey is OXYTYYYUACZTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2S/c1-8(2)5-11-9(12-6-8)7-3-10-13-4-7/h3-4H,5-6H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole has a molecular weight of 197.07 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,2-thiazole is sourced from PubChem (CID 22180767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).