4-bromo-3-(3-methylsulfonylpropyl)oxane

C9H17BrO3S — CID 106471678

IUPAC4-bromo-3-(3-methylsulfonylpropyl)oxane
SMILESCS(=O)(=O)CCCC1COCCC1Br
InChIInChI=1S/C9H17BrO3S/c1-14(11,12)6-2-3-8-7-13-5-4-9(8)10/h8-9H,2-7H2,1H3
InChIKeyHPUJFHQEKWGXQX-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.61
Rot. Bonds4

About 4-bromo-3-(3-methylsulfonylpropyl)oxane

4-bromo-3-(3-methylsulfonylpropyl)oxane (PubChem CID 106471678) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 4-bromo-3-(3-methylsulfonylpropyl)oxane.

Molecular Properties

Compound Name4-bromo-3-(3-methylsulfonylpropyl)oxane
PubChem CID106471678
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name4-bromo-3-(3-methylsulfonylpropyl)oxane
SMILESCS(=O)(=O)CCCC1COCCC1Br
InChIInChI=1S/C9H17BrO3S/c1-14(11,12)6-2-3-8-7-13-5-4-9(8)10/h8-9H,2-7H2,1H3
InChIKeyHPUJFHQEKWGXQX-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.61
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

3-[Bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
CID 62384460
3-[Bromo(oxan-3-yl)methyl]thiolane 1,1-dioxide
CID 63738774
4-[2-(Bromomethyl)-2-propylpentyl]sulfonyloxane
CID 65005449
4-[2-(Bromomethyl)pentylsulfonyl]oxane
CID 65013682
4-(5-Bromo-3-methylpentyl)sulfonyloxane
CID 65666174
3-(Bromomethyl)-3-(2-methylsulfonylethyl)oxane
CID 66041060
3-(Bromomethyl)-3-(2-ethylsulfonylethyl)oxane
CID 66042864
3-(Bromomethyl)-3-(3-methylsulfonylpropyl)oxane
CID 66043467
3-(Bromomethyl)-3-(3-ethylsulfonylpropyl)oxane
CID 66043475
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
4-(Bromomethyl)-4-(3-ethylsulfonylpropyl)oxane
CID 66049739
4-(Bromomethyl)-4-(3-methylsulfonylpropyl)oxane
CID 66049948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-methylsulfonylpropyl)oxane?
The IUPAC name of 4-bromo-3-(3-methylsulfonylpropyl)oxane (CID 106471678) is 4-bromo-3-(3-methylsulfonylpropyl)oxane.
What is the SMILES notation for 4-bromo-3-(3-methylsulfonylpropyl)oxane?
The canonical SMILES for 4-bromo-3-(3-methylsulfonylpropyl)oxane is CS(=O)(=O)CCCC1COCCC1Br.
What is the InChIKey of 4-bromo-3-(3-methylsulfonylpropyl)oxane?
The InChIKey is HPUJFHQEKWGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-14(11,12)6-2-3-8-7-13-5-4-9(8)10/h8-9H,2-7H2,1H3.
What are the key properties of 4-bromo-3-(3-methylsulfonylpropyl)oxane?
4-bromo-3-(3-methylsulfonylpropyl)oxane has a molecular weight of 285.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-methylsulfonylpropyl)oxane is sourced from PubChem (CID 106471678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).