3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide

C13H15Br2FO2S — CID 79456541

IUPAC3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)c2ccc(F)cc2)C1
InChIInChI=1S/C13H15Br2FO2S/c14-8-13(9-15,10-1-3-12(16)4-2-10)11-5-6-19(17,18)7-11/h1-4,11H,5-9H2
InChIKeyTYLLRZIDJRZCRI-UHFFFAOYSA-N
MW414.13 g/mol
LogP3.29
Rot. Bonds4

About 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79456541) has the molecular formula C13H15Br2FO2S and a molecular weight of 414.13 g/mol. Its IUPAC name is 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79456541
Molecular FormulaC13H15Br2FO2S
Molecular Weight414.13 g/mol
Exact Mass411.91
IUPAC Name3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)c2ccc(F)cc2)C1
InChIInChI=1S/C13H15Br2FO2S/c14-8-13(9-15,10-1-3-12(16)4-2-10)11-5-6-19(17,18)7-11/h1-4,11H,5-9H2
InChIKeyTYLLRZIDJRZCRI-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79456541) is 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is TYLLRZIDJRZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2FO2S/c14-8-13(9-15,10-1-3-12(16)4-2-10)11-5-6-19(17,18)7-11/h1-4,11H,5-9H2.
What are the key properties of 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 414.13 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dibromo-2-(4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79456541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).