3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene

C8H15BrO2S — CID 102642229

IUPAC3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene
SMILESC=CC(C)(CBr)CCS(C)(=O)=O
InChIInChI=1S/C8H15BrO2S/c1-4-8(2,7-9)5-6-12(3,10)11/h4H,1,5-7H2,2-3H3
InChIKeyNIHCOYHHSAQAAY-UHFFFAOYSA-N
MW255.18 g/mol
LogP2.01
Rot. Bonds5

About 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene

3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene (PubChem CID 102642229) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene.

Molecular Properties

Compound Name3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene
PubChem CID102642229
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene
SMILESC=CC(C)(CBr)CCS(C)(=O)=O
InChIInChI=1S/C8H15BrO2S/c1-4-8(2,7-9)5-6-12(3,10)11/h4H,1,5-7H2,2-3H3
InChIKeyNIHCOYHHSAQAAY-UHFFFAOYSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene?
The IUPAC name of 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene (CID 102642229) is 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene.
What is the SMILES notation for 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene?
The canonical SMILES for 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene is C=CC(C)(CBr)CCS(C)(=O)=O.
What is the InChIKey of 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene?
The InChIKey is NIHCOYHHSAQAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c1-4-8(2,7-9)5-6-12(3,10)11/h4H,1,5-7H2,2-3H3.
What are the key properties of 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene?
3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene has a molecular weight of 255.18 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-methyl-5-methylsulfonylpent-1-ene is sourced from PubChem (CID 102642229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).