4-bromo-3-(2-methylsulfanylethyl)oxane

C8H15BrOS — CID 106471751

IUPAC4-bromo-3-(2-methylsulfanylethyl)oxane
SMILESCSCCC1COCCC1Br
InChIInChI=1S/C8H15BrOS/c1-11-5-3-7-6-10-4-2-8(7)9/h7-8H,2-6H2,1H3
InChIKeyYEUAJUVKGHHMOU-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.54
Rot. Bonds3

About 4-bromo-3-(2-methylsulfanylethyl)oxane

4-bromo-3-(2-methylsulfanylethyl)oxane (PubChem CID 106471751) has the molecular formula C8H15BrOS and a molecular weight of 239.18 g/mol. Its IUPAC name is 4-bromo-3-(2-methylsulfanylethyl)oxane.

Molecular Properties

Compound Name4-bromo-3-(2-methylsulfanylethyl)oxane
PubChem CID106471751
Molecular FormulaC8H15BrOS
Molecular Weight239.18 g/mol
Exact Mass238.00
IUPAC Name4-bromo-3-(2-methylsulfanylethyl)oxane
SMILESCSCCC1COCCC1Br
InChIInChI=1S/C8H15BrOS/c1-11-5-3-7-6-10-4-2-8(7)9/h7-8H,2-6H2,1H3
InChIKeyYEUAJUVKGHHMOU-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 106471718
4-bromo-3-heptyloxane
CID 106471599
4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
CID 106471736
4-bromo-3-[(1-methylcyclopentyl)methyl]oxane
CID 130578415
4-bromo-3-(cyclohexylmethyl)oxane
CID 106471634
4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
CID 106471650
[(3R,4R)-3-bromooxan-4-yl]methanamine
CID 124709001
4-bromo-3-[2-(2-ethoxyphenoxy)ethyl]oxane
CID 106471587
4-bromo-3-[(4-methylphenyl)methyl]oxane
CID 106471574
4-bromo-3-[(4-ethylphenyl)methyl]oxane
CID 106471612
3-[[methyl(2-methylsulfanylethyl)amino]methyl]oxan-4-amine
CID 103060776
4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole
CID 106471712

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylsulfanylethyl)oxane?
The IUPAC name of 4-bromo-3-(2-methylsulfanylethyl)oxane (CID 106471751) is 4-bromo-3-(2-methylsulfanylethyl)oxane.
What is the SMILES notation for 4-bromo-3-(2-methylsulfanylethyl)oxane?
The canonical SMILES for 4-bromo-3-(2-methylsulfanylethyl)oxane is CSCCC1COCCC1Br.
What is the InChIKey of 4-bromo-3-(2-methylsulfanylethyl)oxane?
The InChIKey is YEUAJUVKGHHMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrOS/c1-11-5-3-7-6-10-4-2-8(7)9/h7-8H,2-6H2,1H3.
What are the key properties of 4-bromo-3-(2-methylsulfanylethyl)oxane?
4-bromo-3-(2-methylsulfanylethyl)oxane has a molecular weight of 239.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylsulfanylethyl)oxane is sourced from PubChem (CID 106471751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).