3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide

C9H17BrO3S — CID 102984532

IUPAC3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide
SMILESCCCC(C)OC1CS(=O)(=O)CC1Br
InChIInChI=1S/C9H17BrO3S/c1-3-4-7(2)13-9-6-14(11,12)5-8(9)10/h7-9H,3-6H2,1-2H3
InChIKeyIQWWFUHSUUEMOI-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.75
Rot. Bonds4

About 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide

3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide (PubChem CID 102984532) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide
PubChem CID102984532
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide
SMILESCCCC(C)OC1CS(=O)(=O)CC1Br
InChIInChI=1S/C9H17BrO3S/c1-3-4-7(2)13-9-6-14(11,12)5-8(9)10/h7-9H,3-6H2,1-2H3
InChIKeyIQWWFUHSUUEMOI-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.75
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-bromo-4-pentan-2-yloxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide (CID 102984532) is 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide is CCCC(C)OC1CS(=O)(=O)CC1Br.
What is the InChIKey of 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide?
The InChIKey is IQWWFUHSUUEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-3-4-7(2)13-9-6-14(11,12)5-8(9)10/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide?
3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide has a molecular weight of 285.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-pentan-2-yloxythiolane 1,1-dioxide is sourced from PubChem (CID 102984532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).