3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide

C12H14BrClO2S — CID 64904597

IUPAC3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14BrClO2S/c13-12(10-5-6-17(15,16)8-10)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2
InChIKeyUIMOVBXQCMXZHC-UHFFFAOYSA-N
MW337.67 g/mol
LogP3.08
Rot. Bonds3

About 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide

3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide (PubChem CID 64904597) has the molecular formula C12H14BrClO2S and a molecular weight of 337.67 g/mol. Its IUPAC name is 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
PubChem CID64904597
Molecular FormulaC12H14BrClO2S
Molecular Weight337.67 g/mol
Exact Mass335.96
IUPAC Name3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14BrClO2S/c13-12(10-5-6-17(15,16)8-10)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2
InChIKeyUIMOVBXQCMXZHC-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64906416
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
CID 64903969
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
1-[2-bromo-2-(2-methylcyclopropyl)ethyl]-4-chlorobenzene
CID 63542272
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
2-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64905184
3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane
CID 63015468
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide (CID 64904597) is 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide?
The InChIKey is UIMOVBXQCMXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2S/c13-12(10-5-6-17(15,16)8-10)7-9-1-3-11(14)4-2-9/h1-4,10,12H,5-8H2.
What are the key properties of 3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide?
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide has a molecular weight of 337.67 g/mol, XLogP of 3.08, 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-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64904597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).