Chemical Components in the PDB

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T8O : Summary

Code

T8O

One-letter code

X

Molecule name

4-[(difluoromethyl)sulfanyl]aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(difluoromethyl)sulfanyl]aniline
OpenEye OEToolkits 2.0.7 4-[bis(fluoranyl)methylsulfanyl]aniline

Formula

C7 H7 F2 N S

Formal charge

0

Molecular weight

175.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)Sc1ccc(N)cc1
SMILES CACTVS 3.385 Nc1ccc(SC(F)F)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N)SC(F)F
Canonical SMILES CACTVS 3.385 Nc1ccc(SC(F)F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N)SC(F)F

IUPAC InChI

InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2

IUPAC InChI key

ODJCIHKBMUREOC-UHFFFAOYSA-N
T8O

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-28

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned