3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide

C10H17BrO3S — CID 62384460

IUPAC3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)C2CCOCC2)C1
InChIInChI=1S/C10H17BrO3S/c11-10(8-1-4-14-5-2-8)9-3-6-15(12,13)7-9/h8-10H,1-7H2
InChIKeyCDQREARHYBOIKI-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.61
Rot. Bonds2

About 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide

3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide (PubChem CID 62384460) has the molecular formula C10H17BrO3S and a molecular weight of 297.21 g/mol. Its IUPAC name is 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
PubChem CID62384460
Molecular FormulaC10H17BrO3S
Molecular Weight297.21 g/mol
Exact Mass296.01
IUPAC Name3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)C2CCOCC2)C1
InChIInChI=1S/C10H17BrO3S/c11-10(8-1-4-14-5-2-8)9-3-6-15(12,13)7-9/h8-10H,1-7H2
InChIKeyCDQREARHYBOIKI-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.61
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(oxan-4-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide (CID 62384460) is 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)C2CCOCC2)C1.
What is the InChIKey of 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is CDQREARHYBOIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3S/c11-10(8-1-4-14-5-2-8)9-3-6-15(12,13)7-9/h8-10H,1-7H2.
What are the key properties of 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide?
3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 297.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(oxan-4-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 62384460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).