SynCED: p-Mercaptophenol

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:36 UTC

Update Date

2026-08-23 13:20:01 UTC

Accession Number

CHEM013250

Identification

Common Name

p-Mercaptophenol

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Sulphanylphenol	Generator
4-Mercaptophenol	MeSH

Chemical Formula

C₆H₆OS

Average Molecular Mass

126.170 g/mol

Monoisotopic Mass

126.014 g/mol

CAS Registry Number

637-89-8

IUPAC Name

4-sulfanylphenol

Traditional Name

4-sulfanylphenol

SMILES

OC1=CC=C(S)C=C1

InChI Identifier

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

InChI Key

BXAVKNRWVKUTLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Thiophenols

Sub Class

Not Available

Direct Parent

Thiophenols

Alternative Parents

Substituents

Thiophenol
Thiohydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Arylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.38 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.76	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.05 m³·mol⁻¹	ChemAxon
Polarizability	12.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0165847

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

240147

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

p-Mercaptophenol (CHEM013250)

Structure for CHEM013250: p-Mercaptophenol