Chemical Components in the PDB

pdbe.org/chem
spacer

DSS : Summary

Code

DSS

One-letter code

X

Molecule name

METHYL METHYLSULFINYLMETHYL SULFIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (methylsulfanyl)[(S)-methylsulfinyl]methane
OpenEye OEToolkits 1.5.0 [(S)-methylsulfinyl]methylsulfanylmethane

Formula

C3 H8 O S2

Formal charge

0

Molecular weight

124.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 methyl (methylsulfanyl)methyl (S)-sulfoxide
SMILES CACTVS 3.385 CSC[S](C)=O
SMILES OpenEye OEToolkits 1.7.5 CSCS(=O)C
Canonical SMILES CACTVS 3.385 CSC[S@](C)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CSC[S@@](=O)C

IUPAC InChI

InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1

IUPAC InChI key

OTKFCIVOVKCFHR-LURJTMIESA-N
DSS

wwPDB Information

Atom count

14 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-19

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned