1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane

C9H19BrO3S — CID 65013127

IUPAC1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane
SMILESCOCCS(=O)(=O)CC(CBr)C(C)C
InChIInChI=1S/C9H19BrO3S/c1-8(2)9(6-10)7-14(11,12)5-4-13-3/h8-9H,4-7H2,1-3H3
InChIKeyKHHZEUFFWCELBS-UHFFFAOYSA-N
MW287.22 g/mol
LogP1.71
Rot. Bonds7

About 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane

1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane (PubChem CID 65013127) has the molecular formula C9H19BrO3S and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane.

Molecular Properties

Compound Name1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane
PubChem CID65013127
Molecular FormulaC9H19BrO3S
Molecular Weight287.22 g/mol
Exact Mass286.02
IUPAC Name1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane
SMILESCOCCS(=O)(=O)CC(CBr)C(C)C
InChIInChI=1S/C9H19BrO3S/c1-8(2)9(6-10)7-14(11,12)5-4-13-3/h8-9H,4-7H2,1-3H3
InChIKeyKHHZEUFFWCELBS-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 51.71
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 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane?
The IUPAC name of 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane (CID 65013127) is 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane.
What is the SMILES notation for 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane?
The canonical SMILES for 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane is COCCS(=O)(=O)CC(CBr)C(C)C.
What is the InChIKey of 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane?
The InChIKey is KHHZEUFFWCELBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO3S/c1-8(2)9(6-10)7-14(11,12)5-4-13-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane?
1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane has a molecular weight of 287.22 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane is sourced from PubChem (CID 65013127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).