3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide

C10H19BrO3S — CID 66050836

IUPAC3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
SMILESCOCCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19BrO3S/c1-14-5-2-3-9(7-11)10-4-6-15(12,13)8-10/h9-10H,2-8H2,1H3
InChIKeyAHOZQELPELPSIA-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.86
Rot. Bonds6

About 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide (PubChem CID 66050836) has the molecular formula C10H19BrO3S and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
PubChem CID66050836
Molecular FormulaC10H19BrO3S
Molecular Weight299.23 g/mol
Exact Mass298.02
IUPAC Name3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
SMILESCOCCCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19BrO3S/c1-14-5-2-3-9(7-11)10-4-6-15(12,13)8-10/h9-10H,2-8H2,1H3
InChIKeyAHOZQELPELPSIA-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.86
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-5-methoxypentan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide (CID 66050836) is 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide is COCCCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide?
The InChIKey is AHOZQELPELPSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S/c1-14-5-2-3-9(7-11)10-4-6-15(12,13)8-10/h9-10H,2-8H2,1H3.
What are the key properties of 3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide has a molecular weight of 299.23 g/mol, XLogP of 1.86, 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-methoxypentan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).