3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide

C13H15BrClFO2S — CID 102621336

IUPAC3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C13H15BrClFO2S/c14-7-11(9-3-4-19(17,18)8-9)5-10-6-12(16)1-2-13(10)15/h1-2,6,9,11H,3-5,7-8H2
InChIKeySSJNAHGWIAQDKW-UHFFFAOYSA-N
MW369.68 g/mol
LogP3.47
Rot. Bonds4

About 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 102621336) has the molecular formula C13H15BrClFO2S and a molecular weight of 369.68 g/mol. Its IUPAC name is 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID102621336
Molecular FormulaC13H15BrClFO2S
Molecular Weight369.68 g/mol
Exact Mass367.96
IUPAC Name3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C13H15BrClFO2S/c14-7-11(9-3-4-19(17,18)8-9)5-10-6-12(16)1-2-13(10)15/h1-2,6,9,11H,3-5,7-8H2
InChIKeySSJNAHGWIAQDKW-UHFFFAOYSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 53.47
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-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 102621336) is 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)Cc2cc(F)ccc2Cl)C1.
What is the InChIKey of 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is SSJNAHGWIAQDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO2S/c14-7-11(9-3-4-19(17,18)8-9)5-10-6-12(16)1-2-13(10)15/h1-2,6,9,11H,3-5,7-8H2.
What are the key properties of 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 369.68 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-3-(2-chloro-5-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 102621336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).