3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide

C9H15BrO3S — CID 66048559

IUPAC3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CBr)CCOC2)C1
InChIInChI=1S/C9H15BrO3S/c10-6-9(2-3-13-7-9)8-1-4-14(11,12)5-8/h8H,1-7H2
InChIKeyGURSTMVPRACFGK-UHFFFAOYSA-N
MW283.19 g/mol
LogP1.22
Rot. Bonds2

About 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide

3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide (PubChem CID 66048559) has the molecular formula C9H15BrO3S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide
PubChem CID66048559
Molecular FormulaC9H15BrO3S
Molecular Weight283.19 g/mol
Exact Mass281.99
IUPAC Name3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(CBr)CCOC2)C1
InChIInChI=1S/C9H15BrO3S/c10-6-9(2-3-13-7-9)8-1-4-14(11,12)5-8/h8H,1-7H2
InChIKeyGURSTMVPRACFGK-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 51.22
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-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide (CID 66048559) is 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(CBr)CCOC2)C1.
What is the InChIKey of 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide?
The InChIKey is GURSTMVPRACFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3S/c10-6-9(2-3-13-7-9)8-1-4-14(11,12)5-8/h8H,1-7H2.
What are the key properties of 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide?
3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide has a molecular weight of 283.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)oxolan-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66048559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).