ContaminantDB: 1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:26:05 UTC

Update Date

2016-11-09 01:14:14 UTC

Accession Number

CHEM010660

Identification

Common Name

1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyclohexyl thiophthalimide	MeSH
N-(Cyclohexylthio)phthalimide	MeSH
N-CHTP	MeSH
2-(Cyclohexylsulphanyl)-2,3-dihydro-1H-isoindole-1,3-dione	Generator

Chemical Formula

C₁₄H₁₅NO₂S

Average Molecular Mass

261.340 g/mol

Monoisotopic Mass

261.082 g/mol

CAS Registry Number

17796-82-6

IUPAC Name

2-(cyclohexylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione

Traditional Name

N-(cyclohexylthio)phthalimide

SMILES

O=C1N(SC2CCCCC2)C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2

InChI Key

UEZWYKZHXASYJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Benzenoid
Azacycle
Sulfenyl compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.028 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.05 m³·mol⁻¹	ChemAxon
Polarizability	27.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1290000000-71431fd5727f60811ca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067l-9230000000-1621a1974411c54bca46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9310000000-7c331ec003c2ed7b4ca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0290000000-2bca5737ea8bd5cf7595	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0690000000-08d65f1889bf20178b6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-3900000000-f00f5cbc9b1b84f91f64	Spectrum

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

Not Available

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

28777

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)- (CHEM010660)

Structure for CHEM010660: 1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)-