3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide

C12H13BrClFO2S — CID 64905626

IUPAC3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13BrClFO2S/c13-10(8-4-5-18(16,17)7-8)6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2
InChIKeyHHLCCJWZGYSCGU-UHFFFAOYSA-N
MW355.66 g/mol
LogP3.22
Rot. Bonds3

About 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide

3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide (PubChem CID 64905626) has the molecular formula C12H13BrClFO2S and a molecular weight of 355.66 g/mol. Its IUPAC name is 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide
PubChem CID64905626
Molecular FormulaC12H13BrClFO2S
Molecular Weight355.66 g/mol
Exact Mass353.95
IUPAC Name3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13BrClFO2S/c13-10(8-4-5-18(16,17)7-8)6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2
InChIKeyHHLCCJWZGYSCGU-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.66
LogP ≤ 53.22
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-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide (CID 64905626) is 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide?
The InChIKey is HHLCCJWZGYSCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO2S/c13-10(8-4-5-18(16,17)7-8)6-9-11(14)2-1-3-12(9)15/h1-3,8,10H,4-7H2.
What are the key properties of 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide?
3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide has a molecular weight of 355.66 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64905626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).