3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene

C9H17BrO2S — CID 102642167

IUPAC3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene
SMILESC=CC(C)(CBr)CCS(=O)(=O)CC
InChIInChI=1S/C9H17BrO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4H,1,5-8H2,2-3H3
InChIKeyJYDCNTXYWBYFIA-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.40
Rot. Bonds6

About 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene

3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene (PubChem CID 102642167) has the molecular formula C9H17BrO2S and a molecular weight of 269.20 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene.

Molecular Properties

Compound Name3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene
PubChem CID102642167
Molecular FormulaC9H17BrO2S
Molecular Weight269.20 g/mol
Exact Mass268.01
IUPAC Name3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene
SMILESC=CC(C)(CBr)CCS(=O)(=O)CC
InChIInChI=1S/C9H17BrO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4H,1,5-8H2,2-3H3
InChIKeyJYDCNTXYWBYFIA-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.40
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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Related Compounds

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)-5-tert-butylsulfonyl-3-methylpent-1-ene
CID 106734732
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-ethylsulfonyl-3-methylpent-1-ene?
The IUPAC name of 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene (CID 102642167) is 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene.
What is the SMILES notation for 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene?
The canonical SMILES for 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene is C=CC(C)(CBr)CCS(=O)(=O)CC.
What is the InChIKey of 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene?
The InChIKey is JYDCNTXYWBYFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2S/c1-4-9(3,8-10)6-7-13(11,12)5-2/h4H,1,5-8H2,2-3H3.
What are the key properties of 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene?
3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene has a molecular weight of 269.20 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-ethylsulfonyl-3-methylpent-1-ene is sourced from PubChem (CID 102642167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).