1-(bromomethylsulfonyl)penta-1,3-diene

C6H9BrO2S — CID 54261628

IUPAC1-(bromomethylsulfonyl)penta-1,3-diene
SMILESCC=CC=CS(=O)(=O)CBr
InChIInChI=1S/C6H9BrO2S/c1-2-3-4-5-10(8,9)6-7/h2-5H,6H2,1H3
InChIKeyRDXRCLAVFCWZGU-UHFFFAOYSA-N
MW225.11 g/mol
LogP1.84
Rot. Bonds3

About 1-(bromomethylsulfonyl)penta-1,3-diene

1-(bromomethylsulfonyl)penta-1,3-diene (PubChem CID 54261628) has the molecular formula C6H9BrO2S and a molecular weight of 225.11 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)penta-1,3-diene.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)penta-1,3-diene
PubChem CID54261628
Molecular FormulaC6H9BrO2S
Molecular Weight225.11 g/mol
Exact Mass223.95
IUPAC Name1-(bromomethylsulfonyl)penta-1,3-diene
SMILESCC=CC=CS(=O)(=O)CBr
InChIInChI=1S/C6H9BrO2S/c1-2-3-4-5-10(8,9)6-7/h2-5H,6H2,1H3
InChIKeyRDXRCLAVFCWZGU-UHFFFAOYSA-N
XLogP1.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)penta-1,3-diene?
The IUPAC name of 1-(bromomethylsulfonyl)penta-1,3-diene (CID 54261628) is 1-(bromomethylsulfonyl)penta-1,3-diene.
What is the SMILES notation for 1-(bromomethylsulfonyl)penta-1,3-diene?
The canonical SMILES for 1-(bromomethylsulfonyl)penta-1,3-diene is CC=CC=CS(=O)(=O)CBr.
What is the InChIKey of 1-(bromomethylsulfonyl)penta-1,3-diene?
The InChIKey is RDXRCLAVFCWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2S/c1-2-3-4-5-10(8,9)6-7/h2-5H,6H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)penta-1,3-diene?
1-(bromomethylsulfonyl)penta-1,3-diene has a molecular weight of 225.11 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)penta-1,3-diene is sourced from PubChem (CID 54261628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).