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

C12H22Br2O3S — CID 79452848

IUPAC3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide
SMILESCCOCCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22Br2O3S/c1-2-17-6-3-5-12(9-13,10-14)11-4-7-18(15,16)8-11/h11H,2-10H2,1H3
InChIKeyOPBSFKMFUKKAOJ-UHFFFAOYSA-N
MW406.18 g/mol
LogP3.01
Rot. Bonds8

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

3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide (PubChem CID 79452848) has the molecular formula C12H22Br2O3S and a molecular weight of 406.18 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide
PubChem CID79452848
Molecular FormulaC12H22Br2O3S
Molecular Weight406.18 g/mol
Exact Mass403.97
IUPAC Name3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide
SMILESCCOCCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22Br2O3S/c1-2-17-6-3-5-12(9-13,10-14)11-4-7-18(15,16)8-11/h11H,2-10H2,1H3
InChIKeyOPBSFKMFUKKAOJ-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxypentan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide (CID 79452848) is 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide is CCOCCCC(CBr)(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide?
The InChIKey is OPBSFKMFUKKAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br2O3S/c1-2-17-6-3-5-12(9-13,10-14)11-4-7-18(15,16)8-11/h11H,2-10H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide has a molecular weight of 406.18 g/mol, XLogP of 3.01, 8 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-ethoxypentan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).