4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane

C10H19BrO3S2 — CID 65004494

IUPAC4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane
SMILESCS(=O)(=O)CCSCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO3S2/c1-16(12,13)7-6-15-9-10(8-11)2-4-14-5-3-10/h2-9H2,1H3
InChIKeyLFMGZCSBQNVIIU-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.96
Rot. Bonds6

About 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane

4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane (PubChem CID 65004494) has the molecular formula C10H19BrO3S2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane
PubChem CID65004494
Molecular FormulaC10H19BrO3S2
Molecular Weight331.30 g/mol
Exact Mass330.00
IUPAC Name4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane
SMILESCS(=O)(=O)CCSCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrO3S2/c1-16(12,13)7-6-15-9-10(8-11)2-4-14-5-3-10/h2-9H2,1H3
InChIKeyLFMGZCSBQNVIIU-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane (CID 65004494) is 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane is CS(=O)(=O)CCSCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane?
The InChIKey is LFMGZCSBQNVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S2/c1-16(12,13)7-6-15-9-10(8-11)2-4-14-5-3-10/h2-9H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane has a molecular weight of 331.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-methylsulfonylethylsulfanylmethyl)oxane is sourced from PubChem (CID 65004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).