Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HTS : Summary

Code

HTS

One-letter code

X

Molecule name

2-MERCAPTOPHENOL

Systematic names

ProgramVersionName
ACDLabs 12.01 2-sulfanylphenol
OpenEye OEToolkits 1.7.6 2-sulfanylphenol

Formula

C6 H6 O S

Formal charge

0

Molecular weight

126.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(ccc1)S)O
SMILES CACTVS 3.385 Oc1ccccc1S
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)O)S
Canonical SMILES CACTVS 3.385 Oc1ccccc1S
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)O)S

IUPAC InChI

InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

IUPAC InChI key

VMKYTRPNOVFCGZ-UHFFFAOYSA-N
HTS

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned