3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide

C9H15BrO3S — CID 82838264

IUPAC3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)C2CCCO2)C1
InChIInChI=1S/C9H15BrO3S/c10-9(8-2-1-4-13-8)7-3-5-14(11,12)6-7/h7-9H,1-6H2
InChIKeyPIMWAJPJJRXFCF-UHFFFAOYSA-N
MW283.19 g/mol
LogP1.36
Rot. Bonds2

About 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide

3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide (PubChem CID 82838264) has the molecular formula C9H15BrO3S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide
PubChem CID82838264
Molecular FormulaC9H15BrO3S
Molecular Weight283.19 g/mol
Exact Mass281.99
IUPAC Name3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)C2CCCO2)C1
InChIInChI=1S/C9H15BrO3S/c10-9(8-2-1-4-13-8)7-3-5-14(11,12)6-7/h7-9H,1-6H2
InChIKeyPIMWAJPJJRXFCF-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide (CID 82838264) is 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)C2CCCO2)C1.
What is the InChIKey of 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is PIMWAJPJJRXFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3S/c10-9(8-2-1-4-13-8)7-3-5-14(11,12)6-7/h7-9H,1-6H2.
What are the key properties of 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide?
3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 283.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(oxolan-2-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 82838264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).