ContaminantDB: carbamic acid, [2-(phenylthio)phenyl]-, phenyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:40:51 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043187

Identification

Common Name

carbamic acid, [2-(phenylthio)phenyl]-, phenyl ester

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Phenyl[2-phenylthio)phenyl]carbamic acid	Generator
1-Phenoxy-N-[2-(phenylsulfanyl)phenyl]methanimidate	Generator
1-Phenoxy-N-[2-(phenylsulphanyl)phenyl]methanimidate	Generator
1-Phenoxy-N-[2-(phenylsulphanyl)phenyl]methanimidic acid	Generator

Chemical Formula

C₁₉H₁₅NO₂S

Average Molecular Mass

321.390 g/mol

Monoisotopic Mass

321.082 g/mol

CAS Registry Number

111974-73-3

IUPAC Name

1-phenoxy-N-[2-(phenylsulfanyl)phenyl]methanimidic acid

Traditional Name

1-phenoxy-N-[2-(phenylsulfanyl)phenyl]methanimidic acid

SMILES

OC(OC1=CC=CC=C1)=NC1=CC=CC=C1SC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H15NO2S/c21-19(22-15-9-3-1-4-10-15)20-17-13-7-8-14-18(17)23-16-11-5-2-6-12-16/h1-14H,(H,20,21)

InChI Key

FWULFEHVLSQUBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Diarylthioether
Phenoxy compound
Aryl thioether
Thiophenol ether
Carbamic acid ester
Carbonic acid derivative
Thioether
Sulfenyl compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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	0.00032 g/L	ALOGPS
logP	5.06	ALOGPS
logP	6.4	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.76 m³·mol⁻¹	ChemAxon
Polarizability	33.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9067000000-5ae8d4a93a386d1bbf44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-7091000000-010b8aed11282aae68fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uka-9640000000-fec0ea42bbca0b69e0a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-5239000000-53ccc5d4a33a72047e7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9033000000-521b738c5797216b8689	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9210000000-afb2446eed8e5fc04c01	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

11209446

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

carbamic acid, [2-(phenylthio)phenyl]-, phenyl ester (CHEM043187)

Structure for CHEM043187: carbamic acid, [2-(phenylthio)phenyl]-, phenyl ester