PDB Chemical Component TTF

Ideal Model

Chemical Description

Name 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE
Synonyms 2-THENOYLTRIFLUOROACETONE
Formula C8 H5 F3 O2 S
Formal charge 0
Molecular weight 222.184 g/mol
Component type NON-POLYMER

Chemical features

Atom count 19
Chiral atom count 0
Bond count 19
Aromatic bond count 5

Chemical Identifiers

Systematic name (ACDLabs) 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
Systematic name (OpenEye OEToolkits) 4,4,4-trifluoro-1-thiophen-2-yl-butane-1,3-dione

Chemical Descriptors

Stereo SMILES (CACTVS) FC(F)(F)C(=O)CC(=O)c1sccc1
SMILES (CACTVS) FC(F)(F)C(=O)CC(=O)c1sccc1
Stereo SMILES (OpenEye) c1cc(sc1)C(=O)CC(=O)C(F)(F)F
InChI descriptor InChI=1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey descriptor TXBBUSUXYMIVOS-UHFFFAOYAR

Status Information

Last modified 2008-10-14
Created 2005-05-18
Release status REL
Model PDB code 1ZP0
Processing site PDBJ