1-bromo-2-methyl-3-propylsulfonylpropane

C7H15BrO2S — CID 64995868

IUPAC1-bromo-2-methyl-3-propylsulfonylpropane
SMILESCCCS(=O)(=O)CC(C)CBr
InChIInChI=1S/C7H15BrO2S/c1-3-4-11(9,10)6-7(2)5-8/h7H,3-6H2,1-2H3
InChIKeyXQMWYMBFMUMRGF-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.84
Rot. Bonds5

About 1-bromo-2-methyl-3-propylsulfonylpropane

1-bromo-2-methyl-3-propylsulfonylpropane (PubChem CID 64995868) has the molecular formula C7H15BrO2S and a molecular weight of 243.17 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-propylsulfonylpropane.

Molecular Properties

Compound Name1-bromo-2-methyl-3-propylsulfonylpropane
PubChem CID64995868
Molecular FormulaC7H15BrO2S
Molecular Weight243.17 g/mol
Exact Mass242.00
IUPAC Name1-bromo-2-methyl-3-propylsulfonylpropane
SMILESCCCS(=O)(=O)CC(C)CBr
InChIInChI=1S/C7H15BrO2S/c1-3-4-11(9,10)6-7(2)5-8/h7H,3-6H2,1-2H3
InChIKeyXQMWYMBFMUMRGF-UHFFFAOYSA-N
XLogP1.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-methyl-4-propylsulfonylbutane
CID 106734589
2,3-dimethyl-1-propylsulfonylbutane
CID 172857975
3-bromo-2-methylpropane-1-sulfonic acid
CID 173458122
1-propylsulfonylpropane
CID 11709
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997
3-butylsulfonyl-2-methylpropan-1-amine
CID 64698847
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
N-(2-chloroethyl)-N-(2-propylsulfonylethyl)propan-2-amine
CID 106730904
N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107757585
2-propylsulfonylethanamine;hydrochloride
CID 87608994
3-ethylsulfonyl-2-methylpropan-1-amine
CID 64698202
N,2-dimethyl-4-propylsulfonylbutan-1-amine
CID 106729620

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-propylsulfonylpropane?
The IUPAC name of 1-bromo-2-methyl-3-propylsulfonylpropane (CID 64995868) is 1-bromo-2-methyl-3-propylsulfonylpropane.
What is the SMILES notation for 1-bromo-2-methyl-3-propylsulfonylpropane?
The canonical SMILES for 1-bromo-2-methyl-3-propylsulfonylpropane is CCCS(=O)(=O)CC(C)CBr.
What is the InChIKey of 1-bromo-2-methyl-3-propylsulfonylpropane?
The InChIKey is XQMWYMBFMUMRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO2S/c1-3-4-11(9,10)6-7(2)5-8/h7H,3-6H2,1-2H3.
What are the key properties of 1-bromo-2-methyl-3-propylsulfonylpropane?
1-bromo-2-methyl-3-propylsulfonylpropane has a molecular weight of 243.17 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-propylsulfonylpropane is sourced from PubChem (CID 64995868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).