3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide

C12H15BrO4S — CID 114772397

IUPAC3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide
SMILESCOc1cccc(COC2CS(=O)(=O)CC2Br)c1
InChIInChI=1S/C12H15BrO4S/c1-16-10-4-2-3-9(5-10)6-17-12-8-18(14,15)7-11(12)13/h2-5,11-12H,6-8H2,1H3
InChIKeyQRPLPTABMKJUKL-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.77
Rot. Bonds4

About 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide

3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide (PubChem CID 114772397) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide
PubChem CID114772397
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide
SMILESCOc1cccc(COC2CS(=O)(=O)CC2Br)c1
InChIInChI=1S/C12H15BrO4S/c1-16-10-4-2-3-9(5-10)6-17-12-8-18(14,15)7-11(12)13/h2-5,11-12H,6-8H2,1H3
InChIKeyQRPLPTABMKJUKL-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[(3-methoxyphenyl)methoxy]cyclobutan-1-amine
CID 113439770
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CID 55036871
2-[(3-methoxyphenyl)methoxy]cycloheptan-1-amine
CID 62110928
1-methoxy-3-[[(1R)-2-propan-2-ylcyclopentyl]oxymethyl]benzene
CID 59459056
3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
CID 66343418
[2-[(3-methoxyphenyl)methoxy]cyclohexyl]methanamine
CID 43329442
[2-[(3-methoxyphenyl)methoxy]cyclopentyl]methanamine
CID 43428902
1-(2-bromo-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 61079528
2-[(3-methoxyphenyl)methoxy]-N-propylcyclohexan-1-amine
CID 62111265
4-(3-ethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60877831
3-[(3-methoxyphenyl)methoxy]pyrrolidine
CID 20735282
1-(2-hydroxy-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 121242102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide (CID 114772397) is 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide is COc1cccc(COC2CS(=O)(=O)CC2Br)c1.
What is the InChIKey of 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide?
The InChIKey is QRPLPTABMKJUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-16-10-4-2-3-9(5-10)6-17-12-8-18(14,15)7-11(12)13/h2-5,11-12H,6-8H2,1H3.
What are the key properties of 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide?
3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide has a molecular weight of 335.22 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 114772397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).