3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide

C13H21BN2O4S — CID 67050635

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCC1(C)OB(c2cnn(C3CCS(=O)(=O)C3)c2)OC1(C)C
InChIInChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3
InChIKeyIAJQUMAICKULHC-UHFFFAOYSA-N
MW312.20 g/mol
LogP0.54
Rot. Bonds2

About 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 67050635) has the molecular formula C13H21BN2O4S and a molecular weight of 312.20 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID67050635
Molecular FormulaC13H21BN2O4S
Molecular Weight312.20 g/mol
Exact Mass312.13
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCC1(C)OB(c2cnn(C3CCS(=O)(=O)C3)c2)OC1(C)C
InChIInChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3
InChIKeyIAJQUMAICKULHC-UHFFFAOYSA-N
XLogP0.54
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide (CID 67050635) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide is CC1(C)OB(c2cnn(C3CCS(=O)(=O)C3)c2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is IAJQUMAICKULHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 312.20 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 67050635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).