S-bromo 2-(2-ethylphenyl)ethanethioate

C10H11BrOS — CID 145397533

IUPACS-bromo 2-(2-ethylphenyl)ethanethioate
SMILESCCc1ccccc1CC(=O)SBr
InChIInChI=1S/C10H11BrOS/c1-2-8-5-3-4-6-9(8)7-10(12)13-11/h3-6H,2,7H2,1H3
InChIKeyQYRYTGVQEWDLFE-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.36
Rot. Bonds3

About S-bromo 2-(2-ethylphenyl)ethanethioate

S-bromo 2-(2-ethylphenyl)ethanethioate (PubChem CID 145397533) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is S-bromo 2-(2-ethylphenyl)ethanethioate.

Molecular Properties

Compound NameS-bromo 2-(2-ethylphenyl)ethanethioate
PubChem CID145397533
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC NameS-bromo 2-(2-ethylphenyl)ethanethioate
SMILESCCc1ccccc1CC(=O)SBr
InChIInChI=1S/C10H11BrOS/c1-2-8-5-3-4-6-9(8)7-10(12)13-11/h3-6H,2,7H2,1H3
InChIKeyQYRYTGVQEWDLFE-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-bromo 2-(2-ethylphenyl)ethanethioate?
The IUPAC name of S-bromo 2-(2-ethylphenyl)ethanethioate (CID 145397533) is S-bromo 2-(2-ethylphenyl)ethanethioate.
What is the SMILES notation for S-bromo 2-(2-ethylphenyl)ethanethioate?
The canonical SMILES for S-bromo 2-(2-ethylphenyl)ethanethioate is CCc1ccccc1CC(=O)SBr.
What is the InChIKey of S-bromo 2-(2-ethylphenyl)ethanethioate?
The InChIKey is QYRYTGVQEWDLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-2-8-5-3-4-6-9(8)7-10(12)13-11/h3-6H,2,7H2,1H3.
What are the key properties of S-bromo 2-(2-ethylphenyl)ethanethioate?
S-bromo 2-(2-ethylphenyl)ethanethioate has a molecular weight of 259.17 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-bromo 2-(2-ethylphenyl)ethanethioate is sourced from PubChem (CID 145397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).