3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide

C13H15BrCl2O2S — CID 66048206

IUPAC3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H15BrCl2O2S/c14-7-11(10-3-4-19(17,18)8-10)5-9-1-2-12(15)13(16)6-9/h1-2,6,10-11H,3-5,7-8H2
InChIKeyKEQYIKDEQYCZPA-UHFFFAOYSA-N
MW386.14 g/mol
LogP3.98
Rot. Bonds4

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

3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66048206) has the molecular formula C13H15BrCl2O2S and a molecular weight of 386.14 g/mol. Its IUPAC name is 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66048206
Molecular FormulaC13H15BrCl2O2S
Molecular Weight386.14 g/mol
Exact Mass383.94
IUPAC Name3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H15BrCl2O2S/c14-7-11(10-3-4-19(17,18)8-10)5-9-1-2-12(15)13(16)6-9/h1-2,6,10-11H,3-5,7-8H2
InChIKeyKEQYIKDEQYCZPA-UHFFFAOYSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.14
LogP ≤ 53.98
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-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 64905184
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide
CID 66050609
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597
3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide
CID 103018361
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 66048206) is 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is KEQYIKDEQYCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2O2S/c14-7-11(10-3-4-19(17,18)8-10)5-9-1-2-12(15)13(16)6-9/h1-2,6,10-11H,3-5,7-8H2.
What are the key properties of 3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 386.14 g/mol, XLogP of 3.98, 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-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66048206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).