Chemical Components in the PDB

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TFC : Summary

Code

TFC

One-letter code

X

Molecule name

1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one
OpenEye OEToolkits 1.5.0 1,1,1-trifluoro-3-octylsulfanyl-propan-2-one

Formula

C11 H19 F3 O S

Formal charge

0

Molecular weight

256.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)C(=O)CSCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCSCC(=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCSCC(=O)C(F)(F)F
Canonical SMILES CACTVS 3.341 CCCCCCCCSCC(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCSCC(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

IUPAC InChI key

WMQHRXUKAYSPPK-UHFFFAOYSA-N
TFC

wwPDB Information

Atom count

35 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned