1-bromo-3-methyl-2-(methylsulfonylmethyl)butane

C7H15BrO2S — CID 65013227

IUPAC1-bromo-3-methyl-2-(methylsulfonylmethyl)butane
SMILESCC(C)C(CBr)CS(C)(=O)=O
InChIInChI=1S/C7H15BrO2S/c1-6(2)7(4-8)5-11(3,9)10/h6-7H,4-5H2,1-3H3
InChIKeyOKGFVESWNAPVHG-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.70
Rot. Bonds4

About 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane

1-bromo-3-methyl-2-(methylsulfonylmethyl)butane (PubChem CID 65013227) has the molecular formula C7H15BrO2S and a molecular weight of 243.17 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane.

Molecular Properties

Compound Name1-bromo-3-methyl-2-(methylsulfonylmethyl)butane
PubChem CID65013227
Molecular FormulaC7H15BrO2S
Molecular Weight243.17 g/mol
Exact Mass242.00
IUPAC Name1-bromo-3-methyl-2-(methylsulfonylmethyl)butane
SMILESCC(C)C(CBr)CS(C)(=O)=O
InChIInChI=1S/C7H15BrO2S/c1-6(2)7(4-8)5-11(3,9)10/h6-7H,4-5H2,1-3H3
InChIKeyOKGFVESWNAPVHG-UHFFFAOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-methyl-2-(methylsulfonylmethyl)butane?
The IUPAC name of 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane (CID 65013227) is 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane.
What is the SMILES notation for 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane?
The canonical SMILES for 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane is CC(C)C(CBr)CS(C)(=O)=O.
What is the InChIKey of 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane?
The InChIKey is OKGFVESWNAPVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2S/c1-6(2)7(4-8)5-11(3,9)10/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane?
1-bromo-3-methyl-2-(methylsulfonylmethyl)butane has a molecular weight of 243.17 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-2-(methylsulfonylmethyl)butane is sourced from PubChem (CID 65013227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).