3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide

C7H12Br2O3S — CID 85079998

IUPAC3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
SMILESCC(Br)C1COCC(CBr)S1(=O)=O
InChIInChI=1S/C7H12Br2O3S/c1-5(9)7-4-12-3-6(2-8)13(7,10)11/h5-7H,2-4H2,1H3
InChIKeyPCNUTTKHPGEKID-UHFFFAOYSA-N
MW336.05 g/mol
LogP1.35
Rot. Bonds2

About 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide

3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide (PubChem CID 85079998) has the molecular formula C7H12Br2O3S and a molecular weight of 336.05 g/mol. Its IUPAC name is 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
PubChem CID85079998
Molecular FormulaC7H12Br2O3S
Molecular Weight336.05 g/mol
Exact Mass333.89
IUPAC Name3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
SMILESCC(Br)C1COCC(CBr)S1(=O)=O
InChIInChI=1S/C7H12Br2O3S/c1-5(9)7-4-12-3-6(2-8)13(7,10)11/h5-7H,2-4H2,1H3
InChIKeyPCNUTTKHPGEKID-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.05
LogP ≤ 51.35
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 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide?
The IUPAC name of 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide (CID 85079998) is 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide is CC(Br)C1COCC(CBr)S1(=O)=O.
What is the InChIKey of 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide?
The InChIKey is PCNUTTKHPGEKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O3S/c1-5(9)7-4-12-3-6(2-8)13(7,10)11/h5-7H,2-4H2,1H3.
What are the key properties of 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide?
3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide has a molecular weight of 336.05 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 85079998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).