3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide

C11H13BrO3S — CID 61058893

IUPAC3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccccc2CBr)C1
InChIInChI=1S/C11H13BrO3S/c12-7-9-3-1-2-4-11(9)15-10-5-6-16(13,14)8-10/h1-4,10H,5-8H2
InChIKeyNAZRGWYGLRCBCM-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.15
Rot. Bonds3

About 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide

3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide (PubChem CID 61058893) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
PubChem CID61058893
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccccc2CBr)C1
InChIInChI=1S/C11H13BrO3S/c12-7-9-3-1-2-4-11(9)15-10-5-6-16(13,14)8-10/h1-4,10H,5-8H2
InChIKeyNAZRGWYGLRCBCM-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.15
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

N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methylpropan-1-amine
CID 63056818
3-naphthalen-1-yloxythiolane 1,1-dioxide
CID 62113334
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methoxyethanamine
CID 63056655
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
1-(bromomethyl)-2-(4-methylcyclohexyl)oxybenzene
CID 64747332
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519
3-(1,1-dioxothiolan-3-yl)oxynaphthalene-2-carboxylic acid
CID 61057124
[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine
CID 113276602
[2-(1,1-dioxothiolan-3-yl)oxy-6-fluorophenyl]methanamine
CID 54914821

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide (CID 61058893) is 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide is O=S1(=O)CCC(Oc2ccccc2CBr)C1.
What is the InChIKey of 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide?
The InChIKey is NAZRGWYGLRCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c12-7-9-3-1-2-4-11(9)15-10-5-6-16(13,14)8-10/h1-4,10H,5-8H2.
What are the key properties of 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide?
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide has a molecular weight of 305.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 61058893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).