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

C14H16BrCl2FO2S — CID 79446033

IUPAC3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C14H16BrCl2FO2S/c15-12-2-1-10(13(18)5-12)6-14(8-16,9-17)11-3-4-21(19,20)7-11/h1-2,5,11H,3-4,6-9H2
InChIKeyDUTSKJXRRWGPLT-UHFFFAOYSA-N
MW418.16 g/mol
LogP4.03
Rot. Bonds5

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

3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79446033) has the molecular formula C14H16BrCl2FO2S and a molecular weight of 418.16 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79446033
Molecular FormulaC14H16BrCl2FO2S
Molecular Weight418.16 g/mol
Exact Mass415.94
IUPAC Name3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C14H16BrCl2FO2S/c15-12-2-1-10(13(18)5-12)6-14(8-16,9-17)11-3-4-21(19,20)7-11/h1-2,5,11H,3-4,6-9H2
InChIKeyDUTSKJXRRWGPLT-UHFFFAOYSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 115984641
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
CID 112571141
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol
CID 112570993
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
3-[1-chloro-2-(chloromethyl)-3-(furan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79448119
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide (CID 79446033) is 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CCl)(CCl)Cc2ccc(Br)cc2F)C1.
What is the InChIKey of 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is DUTSKJXRRWGPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2FO2S/c15-12-2-1-10(13(18)5-12)6-14(8-16,9-17)11-3-4-21(19,20)7-11/h1-2,5,11H,3-4,6-9H2.
What are the key properties of 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 418.16 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79446033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).