3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide

C13H19Br3N2O2S — CID 79445524

IUPAC3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide
SMILESCc1nn(C)c(CC(CBr)(CBr)C2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C13H19Br3N2O2S/c1-9-12(16)11(18(2)17-9)5-13(7-14,8-15)10-3-4-21(19,20)6-10/h10H,3-8H2,1-2H3
InChIKeyOJJZCCJOWRWYPW-UHFFFAOYSA-N
MW507.09 g/mol
LogP3.24
Rot. Bonds5

About 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide

3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79445524) has the molecular formula C13H19Br3N2O2S and a molecular weight of 507.09 g/mol. Its IUPAC name is 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide
PubChem CID79445524
Molecular FormulaC13H19Br3N2O2S
Molecular Weight507.09 g/mol
Exact Mass503.87
IUPAC Name3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide
SMILESCc1nn(C)c(CC(CBr)(CBr)C2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C13H19Br3N2O2S/c1-9-12(16)11(18(2)17-9)5-13(7-14,8-15)10-3-4-21(19,20)6-10/h10H,3-8H2,1-2H3
InChIKeyOJJZCCJOWRWYPW-UHFFFAOYSA-N
XLogP3.24
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide (CID 79445524) is 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide is Cc1nn(C)c(CC(CBr)(CBr)C2CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is OJJZCCJOWRWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br3N2O2S/c1-9-12(16)11(18(2)17-9)5-13(7-14,8-15)10-3-4-21(19,20)6-10/h10H,3-8H2,1-2H3.
What are the key properties of 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide?
3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 507.09 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79445524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).