4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane

C11H23BrO2S — CID 66047675

IUPAC4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane
SMILESCCS(=O)(=O)CCCC(CBr)CC(C)C
InChIInChI=1S/C11H23BrO2S/c1-4-15(13,14)7-5-6-11(9-12)8-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyHBLUSYGSVVIECZ-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.26
Rot. Bonds8

About 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane

4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane (PubChem CID 66047675) has the molecular formula C11H23BrO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane.

Molecular Properties

Compound Name4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane
PubChem CID66047675
Molecular FormulaC11H23BrO2S
Molecular Weight299.27 g/mol
Exact Mass298.06
IUPAC Name4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane
SMILESCCS(=O)(=O)CCCC(CBr)CC(C)C
InChIInChI=1S/C11H23BrO2S/c1-4-15(13,14)7-5-6-11(9-12)8-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyHBLUSYGSVVIECZ-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane?
The IUPAC name of 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane (CID 66047675) is 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane.
What is the SMILES notation for 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane?
The canonical SMILES for 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane is CCS(=O)(=O)CCCC(CBr)CC(C)C.
What is the InChIKey of 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane?
The InChIKey is HBLUSYGSVVIECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO2S/c1-4-15(13,14)7-5-6-11(9-12)8-10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane?
4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane has a molecular weight of 299.27 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-ethylsulfonyl-6-methylheptane is sourced from PubChem (CID 66047675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).