3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane

C13H17BrO2S — CID 83190076

IUPAC3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
SMILESCOc1ccccc1OCCC1CSCC1Br
InChIInChI=1S/C13H17BrO2S/c1-15-12-4-2-3-5-13(12)16-7-6-10-8-17-9-11(10)14/h2-5,10-11H,6-9H2,1H3
InChIKeyUSPCQLHWKMNXKB-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.59
Rot. Bonds5

About 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane

3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane (PubChem CID 83190076) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
PubChem CID83190076
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane
SMILESCOc1ccccc1OCCC1CSCC1Br
InChIInChI=1S/C13H17BrO2S/c1-15-12-4-2-3-5-13(12)16-7-6-10-8-17-9-11(10)14/h2-5,10-11H,6-9H2,1H3
InChIKeyUSPCQLHWKMNXKB-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.59
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

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CID 134880850
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3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
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4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
CID 106471587
N-[2-(2-methoxyphenoxy)ethyl]-N-methylthian-4-amine
CID 91831507
2-(2-methoxyphenoxy)ethyl-methylazanium
CID 7438015
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
2-(bromomethyl)-5-[(2-methoxyphenoxy)methyl]-1,3-oxathiolane
CID 19762934
1-(2-ethoxyethoxy)-2-methoxybenzene
CID 57249631
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
1-methoxy-2-(4-phenoxybutoxy)benzene
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1-methoxy-2-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 78767785

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane (CID 83190076) is 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane is COc1ccccc1OCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane?
The InChIKey is USPCQLHWKMNXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-15-12-4-2-3-5-13(12)16-7-6-10-8-17-9-11(10)14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane?
3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane has a molecular weight of 317.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methoxyphenoxy)ethyl]thiolane is sourced from PubChem (CID 83190076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).