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

C13H22Br2O3S — CID 79453272

IUPAC3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCC2CCCO2)C1
InChIInChI=1S/C13H22Br2O3S/c14-9-13(10-15,5-3-12-2-1-6-18-12)11-4-7-19(16,17)8-11/h11-12H,1-10H2
InChIKeyKTCPVZGRJGVRGC-UHFFFAOYSA-N
MW418.19 g/mol
LogP3.16
Rot. Bonds6

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

3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453272) has the molecular formula C13H22Br2O3S and a molecular weight of 418.19 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
PubChem CID79453272
Molecular FormulaC13H22Br2O3S
Molecular Weight418.19 g/mol
Exact Mass415.97
IUPAC Name3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCC2CCCO2)C1
InChIInChI=1S/C13H22Br2O3S/c14-9-13(10-15,5-3-12-2-1-6-18-12)11-4-7-19(16,17)8-11/h11-12H,1-10H2
InChIKeyKTCPVZGRJGVRGC-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 53.16
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)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide (CID 79453272) is 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CCC2CCCO2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is KTCPVZGRJGVRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2O3S/c14-9-13(10-15,5-3-12-2-1-6-18-12)11-4-7-19(16,17)8-11/h11-12H,1-10H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-4-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 418.19 g/mol, XLogP of 3.16, 6 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-(oxolan-2-yl)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).