3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane

C13H17BrO2S — CID 103847387

IUPAC3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2S/c1-10-13(5-6-15-10)17-8-7-16-12-4-2-3-11(14)9-12/h2-4,9-10,13H,5-8H2,1H3
InChIKeyWVKXBILUCCLQEB-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.74
Rot. Bonds5

About 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane

3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane (PubChem CID 103847387) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane
PubChem CID103847387
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2S/c1-10-13(5-6-15-10)17-8-7-16-12-4-2-3-11(14)9-12/h2-4,9-10,13H,5-8H2,1H3
InChIKeyWVKXBILUCCLQEB-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
CID 55014516
2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
CID 54970515
3-[2-(3-bromophenoxy)ethyl]-1-methylazetidine
CID 84712644
2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
CID 60625288
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
N-[2-(3-bromophenoxy)ethyl]-2,6-dimethylpiperidin-1-amine
CID 83021328
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
CID 106471299

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane (CID 103847387) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane is CC1OCCC1SCCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane?
The InChIKey is WVKXBILUCCLQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-10-13(5-6-15-10)17-8-7-16-12-4-2-3-11(14)9-12/h2-4,9-10,13H,5-8H2,1H3.
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane?
3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane has a molecular weight of 317.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane is sourced from PubChem (CID 103847387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).