4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane

C14H19BrO2S — CID 65004434

IUPAC4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
SMILESCSc1ccc(OCC2(CBr)CCOCC2)cc1
InChIInChI=1S/C14H19BrO2S/c1-18-13-4-2-12(3-5-13)17-11-14(10-15)6-8-16-9-7-14/h2-5H,6-11H2,1H3
InChIKeySMLLEGKBABIUJU-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.98
Rot. Bonds5

About 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane

4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane (PubChem CID 65004434) has the molecular formula C14H19BrO2S and a molecular weight of 331.27 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
PubChem CID65004434
Molecular FormulaC14H19BrO2S
Molecular Weight331.27 g/mol
Exact Mass330.03
IUPAC Name4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
SMILESCSc1ccc(OCC2(CBr)CCOCC2)cc1
InChIInChI=1S/C14H19BrO2S/c1-18-13-4-2-12(3-5-13)17-11-14(10-15)6-8-16-9-7-14/h2-5H,6-11H2,1H3
InChIKeySMLLEGKBABIUJU-UHFFFAOYSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane (CID 65004434) is 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane is CSc1ccc(OCC2(CBr)CCOCC2)cc1.
What is the InChIKey of 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane?
The InChIKey is SMLLEGKBABIUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-18-13-4-2-12(3-5-13)17-11-14(10-15)6-8-16-9-7-14/h2-5H,6-11H2,1H3.
What are the key properties of 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane?
4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane has a molecular weight of 331.27 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane is sourced from PubChem (CID 65004434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).