4-(bromomethyl)-4-(methylsulfanylmethyl)oxane

C8H15BrOS — CID 65004846

IUPAC4-(bromomethyl)-4-(methylsulfanylmethyl)oxane
SMILESCSCC1(CBr)CCOCC1
InChIInChI=1S/C8H15BrOS/c1-11-7-8(6-9)2-4-10-5-3-8/h2-7H2,1H3
InChIKeySQRLJOYSVVUYBW-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.54
Rot. Bonds3

About 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane

4-(bromomethyl)-4-(methylsulfanylmethyl)oxane (PubChem CID 65004846) has the molecular formula C8H15BrOS and a molecular weight of 239.18 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(methylsulfanylmethyl)oxane
PubChem CID65004846
Molecular FormulaC8H15BrOS
Molecular Weight239.18 g/mol
Exact Mass238.00
IUPAC Name4-(bromomethyl)-4-(methylsulfanylmethyl)oxane
SMILESCSCC1(CBr)CCOCC1
InChIInChI=1S/C8H15BrOS/c1-11-7-8(6-9)2-4-10-5-3-8/h2-7H2,1H3
InChIKeySQRLJOYSVVUYBW-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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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane (CID 65004846) is 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane is CSCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane?
The InChIKey is SQRLJOYSVVUYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrOS/c1-11-7-8(6-9)2-4-10-5-3-8/h2-7H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(methylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(methylsulfanylmethyl)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-(bromomethyl)-4-(methylsulfanylmethyl)oxane is sourced from PubChem (CID 65004846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).