3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide

C13H17BrO3S — CID 54914835

IUPAC3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
SMILESCc1cc(CBr)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrO3S/c1-9-5-11(7-14)6-10(2)13(9)17-12-3-4-18(15,16)8-12/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyVYFNDBIVRASVAJ-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.76
Rot. Bonds3

About 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide

3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide (PubChem CID 54914835) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
PubChem CID54914835
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
SMILESCc1cc(CBr)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrO3S/c1-9-5-11(7-14)6-10(2)13(9)17-12-3-4-18(15,16)8-12/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyVYFNDBIVRASVAJ-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.76
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-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]propan-2-amine
CID 61057802
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
CID 61057921
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834
5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene
CID 64750283
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
CID 107723638
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
CID 63557572
1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
CID 115962977
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
CID 61057141

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide (CID 54914835) is 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide is Cc1cc(CBr)cc(C)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
The InChIKey is VYFNDBIVRASVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-9-5-11(7-14)6-10(2)13(9)17-12-3-4-18(15,16)8-12/h5-6,12H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide has a molecular weight of 333.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 54914835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).