3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide

C11H17Br2N3O2S — CID 79453443

IUPAC3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCn1ncnc1CC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17Br2N3O2S/c1-16-10(14-8-15-16)4-11(6-12,7-13)9-2-3-19(17,18)5-9/h8-9H,2-7H2,1H3
InChIKeyZQQYCBZQCPIENX-UHFFFAOYSA-N
MW415.15 g/mol
LogP1.57
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453443) has the molecular formula C11H17Br2N3O2S and a molecular weight of 415.15 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453443
Molecular FormulaC11H17Br2N3O2S
Molecular Weight415.15 g/mol
Exact Mass412.94
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCn1ncnc1CC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17Br2N3O2S/c1-16-10(14-8-15-16)4-11(6-12,7-13)9-2-3-19(17,18)5-9/h8-9H,2-7H2,1H3
InChIKeyZQQYCBZQCPIENX-UHFFFAOYSA-N
XLogP1.57
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide (CID 79453443) is 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide is Cn1ncnc1CC(CBr)(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is ZQQYCBZQCPIENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2N3O2S/c1-16-10(14-8-15-16)4-11(6-12,7-13)9-2-3-19(17,18)5-9/h8-9H,2-7H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 415.15 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).