3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane

C10H21BrO3S — CID 64998968

IUPAC3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane
SMILESCCC(CC)(CBr)CS(=O)(=O)CCOC
InChIInChI=1S/C10H21BrO3S/c1-4-10(5-2,8-11)9-15(12,13)7-6-14-3/h4-9H2,1-3H3
InChIKeyZLBJHWRIEYXMOB-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.25
Rot. Bonds8

About 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane

3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane (PubChem CID 64998968) has the molecular formula C10H21BrO3S and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane
PubChem CID64998968
Molecular FormulaC10H21BrO3S
Molecular Weight301.25 g/mol
Exact Mass300.04
IUPAC Name3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane
SMILESCCC(CC)(CBr)CS(=O)(=O)CCOC
InChIInChI=1S/C10H21BrO3S/c1-4-10(5-2,8-11)9-15(12,13)7-6-14-3/h4-9H2,1-3H3
InChIKeyZLBJHWRIEYXMOB-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane?
The IUPAC name of 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane (CID 64998968) is 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane?
The canonical SMILES for 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane is CCC(CC)(CBr)CS(=O)(=O)CCOC.
What is the InChIKey of 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane?
The InChIKey is ZLBJHWRIEYXMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO3S/c1-4-10(5-2,8-11)9-15(12,13)7-6-14-3/h4-9H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane?
3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane has a molecular weight of 301.25 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-methoxyethylsulfonylmethyl)pentane is sourced from PubChem (CID 64998968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).