3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide

C14H26Br2O3S — CID 79453526

IUPAC3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)CCOCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26Br2O3S/c1-12(2)3-6-19-7-5-14(10-15,11-16)13-4-8-20(17,18)9-13/h12-13H,3-11H2,1-2H3
InChIKeyRGJHGJDHYAHFNM-UHFFFAOYSA-N
MW434.23 g/mol
LogP3.65
Rot. Bonds9

About 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453526) has the molecular formula C14H26Br2O3S and a molecular weight of 434.23 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
PubChem CID79453526
Molecular FormulaC14H26Br2O3S
Molecular Weight434.23 g/mol
Exact Mass432.00
IUPAC Name3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)CCOCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26Br2O3S/c1-12(2)3-6-19-7-5-14(10-15,11-16)13-4-8-20(17,18)9-13/h12-13H,3-11H2,1-2H3
InChIKeyRGJHGJDHYAHFNM-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.65
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)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide (CID 79453526) is 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide is CC(C)CCOCCC(CBr)(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is RGJHGJDHYAHFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26Br2O3S/c1-12(2)3-6-19-7-5-14(10-15,11-16)13-4-8-20(17,18)9-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 434.23 g/mol, XLogP of 3.65, 9 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)-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).