3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide

C14H24Br2O3S — CID 79452931

IUPAC3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCCC2CCCO2)C1
InChIInChI=1S/C14H24Br2O3S/c15-10-14(11-16,12-5-8-20(17,18)9-12)6-1-3-13-4-2-7-19-13/h12-13H,1-11H2
InChIKeySVAFCPKCGXTUCB-UHFFFAOYSA-N
MW432.22 g/mol
LogP3.55
Rot. Bonds7

About 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide (PubChem CID 79452931) has the molecular formula C14H24Br2O3S and a molecular weight of 432.22 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
PubChem CID79452931
Molecular FormulaC14H24Br2O3S
Molecular Weight432.22 g/mol
Exact Mass429.98
IUPAC Name3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCCC2CCCO2)C1
InChIInChI=1S/C14H24Br2O3S/c15-10-14(11-16,12-5-8-20(17,18)9-12)6-1-3-13-4-2-7-19-13/h12-13H,1-11H2
InChIKeySVAFCPKCGXTUCB-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide (CID 79452931) is 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CCCC2CCCO2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
The InChIKey is SVAFCPKCGXTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Br2O3S/c15-10-14(11-16,12-5-8-20(17,18)9-12)6-1-3-13-4-2-7-19-13/h12-13H,1-11H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide has a molecular weight of 432.22 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).