S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate

C15H11BrFNO2S — CID 2391096

IUPACS-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H11BrFNO2S/c16-11-6-7-13(12(17)8-11)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyGBWSJPUSWKWJJJ-UHFFFAOYSA-N
MW368.23 g/mol
LogP4.10
Rot. Bonds4

About S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate

S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate (PubChem CID 2391096) has the molecular formula C15H11BrFNO2S and a molecular weight of 368.23 g/mol. Its IUPAC name is S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
PubChem CID2391096
Molecular FormulaC15H11BrFNO2S
Molecular Weight368.23 g/mol
Exact Mass366.97
IUPAC NameS-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H11BrFNO2S/c16-11-6-7-13(12(17)8-11)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyGBWSJPUSWKWJJJ-UHFFFAOYSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate (CID 2391096) is S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate is O=C(CSC(=O)c1ccccc1)Nc1ccc(Br)cc1F.
What is the InChIKey of S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
The InChIKey is GBWSJPUSWKWJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO2S/c16-11-6-7-13(12(17)8-11)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19).
What are the key properties of S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate has a molecular weight of 368.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 2391096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).