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

C11H23BrO2S — CID 107746997

IUPAC1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
SMILESCCCCCS(=O)(=O)CC(CBr)C(C)C
InChIInChI=1S/C11H23BrO2S/c1-4-5-6-7-15(13,14)9-11(8-12)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyFJBINAHJYYWJRY-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.26
Rot. Bonds8

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

1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane (PubChem CID 107746997) has the molecular formula C11H23BrO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane.

Molecular Properties

Compound Name1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
PubChem CID107746997
Molecular FormulaC11H23BrO2S
Molecular Weight299.27 g/mol
Exact Mass298.06
IUPAC Name1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
SMILESCCCCCS(=O)(=O)CC(CBr)C(C)C
InChIInChI=1S/C11H23BrO2S/c1-4-5-6-7-15(13,14)9-11(8-12)10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyFJBINAHJYYWJRY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(2-methoxyethylsulfonylmethyl)-3-methylbutane
CID 65013127
1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane
CID 65013076
1-bromo-3-methyl-2-(methylsulfonylmethyl)butane
CID 65013227
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1-(4-bromobutylsulfonyl)octane
CID 12518319
N-methyl-1-pentylsulfonylpropan-2-amine
CID 107758535
1-bromo-4-(2-methylpropylsulfonyl)butane
CID 43444502
1-bromo-2-methyl-3-propylsulfonylpropane
CID 64995868
2-methyl-3-pentylsulfonylpropanenitrile
CID 107766791
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane?
The IUPAC name of 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane (CID 107746997) is 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane.
What is the SMILES notation for 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane?
The canonical SMILES for 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane is CCCCCS(=O)(=O)CC(CBr)C(C)C.
What is the InChIKey of 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane?
The InChIKey is FJBINAHJYYWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO2S/c1-4-5-6-7-15(13,14)9-11(8-12)10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane?
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane 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 1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane is sourced from PubChem (CID 107746997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).