3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene

C11H21BrO2S — CID 106734732

IUPAC3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene
SMILESC=CC(C)(CBr)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H21BrO2S/c1-6-11(5,9-12)7-8-15(13,14)10(2,3)4/h6H,1,7-9H2,2-5H3
InChIKeyPSMDFFWGIROVAY-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.18
Rot. Bonds5

About 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene

3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene (PubChem CID 106734732) has the molecular formula C11H21BrO2S and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene.

Molecular Properties

Compound Name3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene
PubChem CID106734732
Molecular FormulaC11H21BrO2S
Molecular Weight297.26 g/mol
Exact Mass296.04
IUPAC Name3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene
SMILESC=CC(C)(CBr)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H21BrO2S/c1-6-11(5,9-12)7-8-15(13,14)10(2,3)4/h6H,1,7-9H2,2-5H3
InChIKeyPSMDFFWGIROVAY-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.18
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'}

Analyze 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene
CID 102642167
3-(Bromomethyl)-5-methanesulfonyl-3-methylpent-1-ene
CID 102642229
3-(Bromomethyl)-3-methyl-6-methylsulfonylhex-1-ene
CID 102642235
3-(Bromomethyl)-6-ethylsulfonyl-3-methylhex-1-ene
CID 102642325
3-(Bromomethyl)-3-methyl-5-propan-2-ylsulfonylpent-1-ene
CID 106734733
3-(Bromomethyl)-3-methyl-5-propylsulfonylpent-1-ene
CID 106734734
3-(Bromomethyl)-5-methanesulfinyl-3-methylpent-1-ene
CID 165442449

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene?
The IUPAC name of 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene (CID 106734732) is 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene.
What is the SMILES notation for 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene?
The canonical SMILES for 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene is C=CC(C)(CBr)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene?
The InChIKey is PSMDFFWGIROVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2S/c1-6-11(5,9-12)7-8-15(13,14)10(2,3)4/h6H,1,7-9H2,2-5H3.
What are the key properties of 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene?
3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene has a molecular weight of 297.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-tert-butylsulfonyl-3-methylpent-1-ene is sourced from PubChem (CID 106734732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).