4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane

C11H21BrO3S — CID 106734558

IUPAC4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
SMILESCC(C)S(=O)(=O)CCC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-10(2)16(13,14)8-5-11(9-12)3-6-15-7-4-11/h10H,3-9H2,1-2H3
InChIKeyRTJZWPQVZKWXOU-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.39
Rot. Bonds5

About 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane

4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane (PubChem CID 106734558) has the molecular formula C11H21BrO3S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
PubChem CID106734558
Molecular FormulaC11H21BrO3S
Molecular Weight313.26 g/mol
Exact Mass312.04
IUPAC Name4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane
SMILESCC(C)S(=O)(=O)CCC1(CBr)CCOCC1
InChIInChI=1S/C11H21BrO3S/c1-10(2)16(13,14)8-5-11(9-12)3-6-15-7-4-11/h10H,3-9H2,1-2H3
InChIKeyRTJZWPQVZKWXOU-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
4-(bromomethyl)-4-butyloxane
CID 66048650
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
N-[[1-(2-propan-2-ylsulfonylethyl)cyclopentyl]methyl]ethanamine
CID 106729871
2-methyl-N-[[1-(2-propan-2-ylsulfonylethyl)cyclobutyl]methyl]propan-2-amine
CID 106730047
3-(bromomethyl)-3-(4-methylpentyl)oxolane
CID 83169759
[2-methyl-3-(2-propan-2-ylsulfonylethyl)oxolan-3-yl]methanamine
CID 106730398
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
CID 65004529
4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane
CID 107746910

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane (CID 106734558) is 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane is CC(C)S(=O)(=O)CCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane?
The InChIKey is RTJZWPQVZKWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO3S/c1-10(2)16(13,14)8-5-11(9-12)3-6-15-7-4-11/h10H,3-9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane?
4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane has a molecular weight of 313.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-propan-2-ylsulfonylethyl)oxane is sourced from PubChem (CID 106734558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).