S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate

C9H5BrFNOS — CID 134255289

IUPACS-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate
SMILESCC(=O)Sc1ccc(F)c(Br)c1C#N
InChIInChI=1S/C9H5BrFNOS/c1-5(13)14-8-3-2-7(11)9(10)6(8)4-12/h2-3H,1H3
InChIKeyJGZONEBTZGDVNS-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.10
Rot. Bonds1

About S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate

S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate (PubChem CID 134255289) has the molecular formula C9H5BrFNOS and a molecular weight of 274.11 g/mol. Its IUPAC name is S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate.

Molecular Properties

Compound NameS-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate
PubChem CID134255289
Molecular FormulaC9H5BrFNOS
Molecular Weight274.11 g/mol
Exact Mass272.93
IUPAC NameS-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate
SMILESCC(=O)Sc1ccc(F)c(Br)c1C#N
InChIInChI=1S/C9H5BrFNOS/c1-5(13)14-8-3-2-7(11)9(10)6(8)4-12/h2-3H,1H3
InChIKeyJGZONEBTZGDVNS-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.10
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-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate?
The IUPAC name of S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate (CID 134255289) is S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate.
What is the SMILES notation for S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate?
The canonical SMILES for S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate is CC(=O)Sc1ccc(F)c(Br)c1C#N.
What is the InChIKey of S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate?
The InChIKey is JGZONEBTZGDVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNOS/c1-5(13)14-8-3-2-7(11)9(10)6(8)4-12/h2-3H,1H3.
What are the key properties of S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate?
S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate has a molecular weight of 274.11 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-bromo-2-cyano-4-fluorophenyl) ethanethioate is sourced from PubChem (CID 134255289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).