3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide

C12H21BrO3S — CID 66047765

IUPAC3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CC2CCOCC2)C1
InChIInChI=1S/C12H21BrO3S/c13-8-12(7-10-1-4-16-5-2-10)11-3-6-17(14,15)9-11/h10-12H,1-9H2
InChIKeyXMJXOZKGJQBIKV-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.25
Rot. Bonds4

About 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66047765) has the molecular formula C12H21BrO3S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66047765
Molecular FormulaC12H21BrO3S
Molecular Weight325.27 g/mol
Exact Mass324.04
IUPAC Name3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CC2CCOCC2)C1
InChIInChI=1S/C12H21BrO3S/c13-8-12(7-10-1-4-16-5-2-10)11-3-6-17(14,15)9-11/h10-12H,1-9H2
InChIKeyXMJXOZKGJQBIKV-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.25
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-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide (CID 66047765) is 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)CC2CCOCC2)C1.
What is the InChIKey of 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is XMJXOZKGJQBIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3S/c13-8-12(7-10-1-4-16-5-2-10)11-3-6-17(14,15)9-11/h10-12H,1-9H2.
What are the key properties of 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 325.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66047765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).