Chemical Components in the PDB

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M3T : Summary

Code

M3T

One-letter code

X

Molecule name

3-methylbenzenethiol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylbenzenethiol
OpenEye OEToolkits 1.7.6 3-methylbenzenethiol

Formula

C7 H8 S

Formal charge

0

Molecular weight

124.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Sc1cc(ccc1)C
SMILES CACTVS 3.385 Cc1cccc(S)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)S
Canonical SMILES CACTVS 3.385 Cc1cccc(S)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc(c1)S

IUPAC InChI

InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

IUPAC InChI key

WRXOZRLZDJAYDR-UHFFFAOYSA-N
M3T

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-05

Last modified at

2015-03-06

Status

Released

Obsoleted

Not Assigned