2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol

C12H20BNO3S — CID 86731681

IUPAC2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H20BNO3S/c1-10(2,15)9-14-7-8(18-9)13-16-11(3,4)12(5,6)17-13/h7,15H,1-6H3
InChIKeyIWGJDWAQIMTREH-UHFFFAOYSA-N
MW269.17 g/mol
LogP1.67
Rot. Bonds2

About 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol

2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 86731681) has the molecular formula C12H20BNO3S and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol
PubChem CID86731681
Molecular FormulaC12H20BNO3S
Molecular Weight269.17 g/mol
Exact Mass269.13
IUPAC Name2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H20BNO3S/c1-10(2,15)9-14-7-8(18-9)13-16-11(3,4)12(5,6)17-13/h7,15H,1-6H3
InChIKeyIWGJDWAQIMTREH-UHFFFAOYSA-N
XLogP1.67
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol (CID 86731681) is 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol is CC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is IWGJDWAQIMTREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO3S/c1-10(2,15)9-14-7-8(18-9)13-16-11(3,4)12(5,6)17-13/h7,15H,1-6H3.
What are the key properties of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol?
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 269.17 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 86731681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).