S-ethyl 5-bromofuran-2-carbothioate

C7H7BrO2S — CID 24812635

IUPACS-ethyl 5-bromofuran-2-carbothioate
SMILESCCSC(=O)c1ccc(Br)o1
InChIInChI=1S/C7H7BrO2S/c1-2-11-7(9)5-3-4-6(8)10-5/h3-4H,2H2,1H3
InChIKeyLXQCBUWMZKHGOZ-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.94
Rot. Bonds2

About S-ethyl 5-bromofuran-2-carbothioate

S-ethyl 5-bromofuran-2-carbothioate (PubChem CID 24812635) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is S-ethyl 5-bromofuran-2-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-bromofuran-2-carbothioate
PubChem CID24812635
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC NameS-ethyl 5-bromofuran-2-carbothioate
SMILESCCSC(=O)c1ccc(Br)o1
InChIInChI=1S/C7H7BrO2S/c1-2-11-7(9)5-3-4-6(8)10-5/h3-4H,2H2,1H3
InChIKeyLXQCBUWMZKHGOZ-UHFFFAOYSA-N
XLogP2.94
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl 5-bromofuran-2-carbothioate?
The IUPAC name of S-ethyl 5-bromofuran-2-carbothioate (CID 24812635) is S-ethyl 5-bromofuran-2-carbothioate.
What is the SMILES notation for S-ethyl 5-bromofuran-2-carbothioate?
The canonical SMILES for S-ethyl 5-bromofuran-2-carbothioate is CCSC(=O)c1ccc(Br)o1.
What is the InChIKey of S-ethyl 5-bromofuran-2-carbothioate?
The InChIKey is LXQCBUWMZKHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-2-11-7(9)5-3-4-6(8)10-5/h3-4H,2H2,1H3.
What are the key properties of S-ethyl 5-bromofuran-2-carbothioate?
S-ethyl 5-bromofuran-2-carbothioate has a molecular weight of 235.10 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-bromofuran-2-carbothioate is sourced from PubChem (CID 24812635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).