4-(2-bromoethylsulfanyl)oxane

C7H13BrOS — CID 62996404

IUPAC4-(2-bromoethylsulfanyl)oxane
SMILESBrCCSC1CCOCC1
InChIInChI=1S/C7H13BrOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2
InChIKeyBTMCLPSRHBJUFX-UHFFFAOYSA-N
MW225.15 g/mol
LogP2.29
Rot. Bonds3

About 4-(2-bromoethylsulfanyl)oxane

4-(2-bromoethylsulfanyl)oxane (PubChem CID 62996404) has the molecular formula C7H13BrOS and a molecular weight of 225.15 g/mol. Its IUPAC name is 4-(2-bromoethylsulfanyl)oxane.

Molecular Properties

Compound Name4-(2-bromoethylsulfanyl)oxane
PubChem CID62996404
Molecular FormulaC7H13BrOS
Molecular Weight225.15 g/mol
Exact Mass223.99
IUPAC Name4-(2-bromoethylsulfanyl)oxane
SMILESBrCCSC1CCOCC1
InChIInChI=1S/C7H13BrOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2
InChIKeyBTMCLPSRHBJUFX-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 52.29
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-(2-bromoethylsulfanyl)oxane?
The IUPAC name of 4-(2-bromoethylsulfanyl)oxane (CID 62996404) is 4-(2-bromoethylsulfanyl)oxane.
What is the SMILES notation for 4-(2-bromoethylsulfanyl)oxane?
The canonical SMILES for 4-(2-bromoethylsulfanyl)oxane is BrCCSC1CCOCC1.
What is the InChIKey of 4-(2-bromoethylsulfanyl)oxane?
The InChIKey is BTMCLPSRHBJUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2.
What are the key properties of 4-(2-bromoethylsulfanyl)oxane?
4-(2-bromoethylsulfanyl)oxane has a molecular weight of 225.15 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethylsulfanyl)oxane is sourced from PubChem (CID 62996404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).