S-(5-amino-2-bromo-4-fluorophenyl) propanethioate

C9H9BrFNOS — CID 88693728

IUPACS-(5-amino-2-bromo-4-fluorophenyl) propanethioate
SMILESCCC(=O)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H9BrFNOS/c1-2-9(13)14-8-4-7(12)6(11)3-5(8)10/h3-4H,2,12H2,1H3
InChIKeyKFTTYYSBMDRJOE-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.20
Rot. Bonds2

About S-(5-amino-2-bromo-4-fluorophenyl) propanethioate

S-(5-amino-2-bromo-4-fluorophenyl) propanethioate (PubChem CID 88693728) has the molecular formula C9H9BrFNOS and a molecular weight of 278.15 g/mol. Its IUPAC name is S-(5-amino-2-bromo-4-fluorophenyl) propanethioate.

Molecular Properties

Compound NameS-(5-amino-2-bromo-4-fluorophenyl) propanethioate
PubChem CID88693728
Molecular FormulaC9H9BrFNOS
Molecular Weight278.15 g/mol
Exact Mass276.96
IUPAC NameS-(5-amino-2-bromo-4-fluorophenyl) propanethioate
SMILESCCC(=O)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H9BrFNOS/c1-2-9(13)14-8-4-7(12)6(11)3-5(8)10/h3-4H,2,12H2,1H3
InChIKeyKFTTYYSBMDRJOE-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-amino-2-bromo-4-fluorophenyl) propanethioate?
The IUPAC name of S-(5-amino-2-bromo-4-fluorophenyl) propanethioate (CID 88693728) is S-(5-amino-2-bromo-4-fluorophenyl) propanethioate.
What is the SMILES notation for S-(5-amino-2-bromo-4-fluorophenyl) propanethioate?
The canonical SMILES for S-(5-amino-2-bromo-4-fluorophenyl) propanethioate is CCC(=O)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of S-(5-amino-2-bromo-4-fluorophenyl) propanethioate?
The InChIKey is KFTTYYSBMDRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNOS/c1-2-9(13)14-8-4-7(12)6(11)3-5(8)10/h3-4H,2,12H2,1H3.
What are the key properties of S-(5-amino-2-bromo-4-fluorophenyl) propanethioate?
S-(5-amino-2-bromo-4-fluorophenyl) propanethioate has a molecular weight of 278.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-amino-2-bromo-4-fluorophenyl) propanethioate is sourced from PubChem (CID 88693728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).