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

C11H19BrO3S — CID 66048423

IUPAC3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CC2CCCO2)C1
InChIInChI=1S/C11H19BrO3S/c12-7-10(6-11-2-1-4-15-11)9-3-5-16(13,14)8-9/h9-11H,1-8H2
InChIKeyHVCBRWYQBBUFHQ-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.00
Rot. Bonds4

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

3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66048423) has the molecular formula C11H19BrO3S and a molecular weight of 311.24 g/mol. Its IUPAC name is 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66048423
Molecular FormulaC11H19BrO3S
Molecular Weight311.24 g/mol
Exact Mass310.02
IUPAC Name3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CC2CCCO2)C1
InChIInChI=1S/C11H19BrO3S/c12-7-10(6-11-2-1-4-15-11)9-3-5-16(13,14)8-9/h9-11H,1-8H2
InChIKeyHVCBRWYQBBUFHQ-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.00
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-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide (CID 66048423) is 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)CC2CCCO2)C1.
What is the InChIKey of 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HVCBRWYQBBUFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3S/c12-7-10(6-11-2-1-4-15-11)9-3-5-16(13,14)8-9/h9-11H,1-8H2.
What are the key properties of 3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 311.24 g/mol, XLogP of 2.00, 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-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66048423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).