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

C14H16Br2ClFO2S — CID 79445326

IUPAC3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H16Br2ClFO2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-1-2-12(18)5-13(10)17/h1-2,5,11H,3-4,6-9H2
InChIKeyLPVWLUBMLWBFCB-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.23
Rot. Bonds5

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

3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79445326) has the molecular formula C14H16Br2ClFO2S and a molecular weight of 462.61 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79445326
Molecular FormulaC14H16Br2ClFO2S
Molecular Weight462.61 g/mol
Exact Mass459.89
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H16Br2ClFO2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-1-2-12(18)5-13(10)17/h1-2,5,11H,3-4,6-9H2
InChIKeyLPVWLUBMLWBFCB-UHFFFAOYSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.23
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-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79445326) is 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is LPVWLUBMLWBFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClFO2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-1-2-12(18)5-13(10)17/h1-2,5,11H,3-4,6-9H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 462.61 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79445326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).