Chemical Components in the PDB

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IFS : Summary

Code

IFS

One-letter code

X

Molecule name

bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate

Synonyms

Diisopropyl 2-(sulfanylmethyl)phenylphosphonate

Systematic names

ProgramVersionName
ACDLabs 11.02 dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate
OpenEye OEToolkits 1.6.1 [2-di(propan-2-yloxy)phosphorylphenyl]methanethiol

Formula

C13 H21 O3 P S

Formal charge

0

Molecular weight

288.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(OC(C)C)(OC(C)C)c1ccccc1CS
SMILES CACTVS 3.352 CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
SMILES OpenEye OEToolkits 1.7.0 CC(C)OP(=O)(c1ccccc1CS)OC(C)C
Canonical SMILES CACTVS 3.352 CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)OP(=O)(c1ccccc1CS)OC(C)C

IUPAC InChI

InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3

IUPAC InChI key

JFZVPWMZPZJUTE-UHFFFAOYSA-N
IFS

wwPDB Information

Atom count

39 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned