2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate

C12H20Br2O4S — CID 102204004

IUPAC2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCSCCOC(=O)C(C)(C)Br
InChIInChI=1S/C12H20Br2O4S/c1-11(2,13)9(15)17-5-7-19-8-6-18-10(16)12(3,4)14/h5-8H2,1-4H3
InChIKeyOKSXLSUIZDYYBX-UHFFFAOYSA-N
MW420.16 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate

2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate (PubChem CID 102204004) has the molecular formula C12H20Br2O4S and a molecular weight of 420.16 g/mol. Its IUPAC name is 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
PubChem CID102204004
Molecular FormulaC12H20Br2O4S
Molecular Weight420.16 g/mol
Exact Mass417.94
IUPAC Name2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCSCCOC(=O)C(C)(C)Br
InChIInChI=1S/C12H20Br2O4S/c1-11(2,13)9(15)17-5-7-19-8-6-18-10(16)12(3,4)14/h5-8H2,1-4H3
InChIKeyOKSXLSUIZDYYBX-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
CID 102025529
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
11-(3-triethoxysilylpropylsulfanyl)undecyl 2-bromo-2-methylpropanoate
CID 123688738
2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 176588653
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
CID 20815886
3-[hydroxy(dimethyl)silyl]propyl 2-bromo-2-methylpropanoate
CID 139211567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate (CID 102204004) is 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCSCCOC(=O)C(C)(C)Br.
What is the InChIKey of 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is OKSXLSUIZDYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2O4S/c1-11(2,13)9(15)17-5-7-19-8-6-18-10(16)12(3,4)14/h5-8H2,1-4H3.
What are the key properties of 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate?
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 420.16 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 102204004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).