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

C14H16Br3FO2S — CID 79445320

IUPAC3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H16Br3FO2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-1-2-13(18)12(17)5-10/h1-2,5,11H,3-4,6-9H2
InChIKeyXGERDKINEDYJKK-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.34
Rot. Bonds5

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

3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79445320) has the molecular formula C14H16Br3FO2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
PubChem CID79445320
Molecular FormulaC14H16Br3FO2S
Molecular Weight507.06 g/mol
Exact Mass503.84
IUPAC Name3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H16Br3FO2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-1-2-13(18)12(17)5-10/h1-2,5,11H,3-4,6-9H2
InChIKeyXGERDKINEDYJKK-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453189
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79452676
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 105411056
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445524
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide (CID 79445320) is 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is XGERDKINEDYJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br3FO2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-1-2-13(18)12(17)5-10/h1-2,5,11H,3-4,6-9H2.
What are the key properties of 3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 507.06 g/mol, XLogP of 4.34, 5 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-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79445320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).