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

C13H23BrO3S — CID 66047770

IUPAC3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CCCC2CCCO2)C1
InChIInChI=1S/C13H23BrO3S/c14-9-11(12-6-8-18(15,16)10-12)3-1-4-13-5-2-7-17-13/h11-13H,1-10H2
InChIKeyAGKDAQYOCDXHNL-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.78
Rot. Bonds6

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

3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide (PubChem CID 66047770) has the molecular formula C13H23BrO3S and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
PubChem CID66047770
Molecular FormulaC13H23BrO3S
Molecular Weight339.30 g/mol
Exact Mass338.06
IUPAC Name3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CCCC2CCCO2)C1
InChIInChI=1S/C13H23BrO3S/c14-9-11(12-6-8-18(15,16)10-12)3-1-4-13-5-2-7-17-13/h11-13H,1-10H2
InChIKeyAGKDAQYOCDXHNL-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.78
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-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide (CID 66047770) is 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)CCCC2CCCO2)C1.
What is the InChIKey of 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
The InChIKey is AGKDAQYOCDXHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO3S/c14-9-11(12-6-8-18(15,16)10-12)3-1-4-13-5-2-7-17-13/h11-13H,1-10H2.
What are the key properties of 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide has a molecular weight of 339.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66047770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).