3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide

C11H11BrClFO2S — CID 81166714

IUPAC3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H11BrClFO2S/c12-11(8-3-4-17(15,16)6-8)7-1-2-10(14)9(13)5-7/h1-2,5,8,11H,3-4,6H2
InChIKeyVRIJBNOCZVHUDL-UHFFFAOYSA-N
MW341.63 g/mol
LogP3.35
Rot. Bonds2

About 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide

3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide (PubChem CID 81166714) has the molecular formula C11H11BrClFO2S and a molecular weight of 341.63 g/mol. Its IUPAC name is 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide
PubChem CID81166714
Molecular FormulaC11H11BrClFO2S
Molecular Weight341.63 g/mol
Exact Mass339.93
IUPAC Name3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H11BrClFO2S/c12-11(8-3-4-17(15,16)6-8)7-1-2-10(14)9(13)5-7/h1-2,5,8,11H,3-4,6H2
InChIKeyVRIJBNOCZVHUDL-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.63
LogP ≤ 53.35
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-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide (CID 81166714) is 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is VRIJBNOCZVHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFO2S/c12-11(8-3-4-17(15,16)6-8)7-1-2-10(14)9(13)5-7/h1-2,5,8,11H,3-4,6H2.
What are the key properties of 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 341.63 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-chloro-4-fluorophenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 81166714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).