Showing Compound 2-(Ethylsulfinylmethyl)phenyl methylcarbamate (FDB020010)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2015-07-21 06:41:38 UTC

Primary ID

FDB020010

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(Ethylsulfinylmethyl)phenyl methylcarbamate

Description

2-(Ethylsulfinylmethyl)phenyl methylcarbamate belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Based on a literature review very few articles have been published on 2-(Ethylsulfinylmethyl)phenyl methylcarbamate.

CAS Number

53380-22-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(Ethylsulfinylmethyl)phenyl methylcarbamic acid	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamate	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamic acid	Generator
2-((Ethylsulfinyl)methyl)phenol methylcarbamate	HMDB
Croneton sulfoxide	HMDB
Ethiofencarb sulfoxide	HMDB
Ethiofencarb-sulfoxide	HMDB
Phenol, 2-((ethylsulfinyl)methyl)-, methylcarbamate	HMDB
1-{2-[(ethanesulfinyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphinyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphinyl)methyl]phenoxy}-N-methylmethanimidic acid	Generator
2-(Ethylsulfinylmethyl)phenyl methylcarbamate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	3.15 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.48	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	24.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H15NO3S

IUPAC name

2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

InChI Identifier

InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

OMOLDRXZKFFGJI-UHFFFAOYSA-N

Isomeric SMILES

CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

Average Molecular Weight

241.307

Monoisotopic Molecular Weight

241.077264041

Classification

Description

Belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl methylcarbamates

Direct Parent

Phenyl methylcarbamates

Alternative Parents

Substituents

Phenyl methylcarbamate
Benzyl alkyl sulfoxide
Benzyl sulfoxide
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Sulfoxide
Sulfinyl 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

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 54.75%; H 6.27%; N 5.80%; O 19.89%; S 13.29%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-(Ethylsulfinylmethyl)phenyl methylcarbamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-4910000000-0be239e0dfc451278040	Spectrum
Predicted GC-MS	2-(Ethylsulfinylmethyl)phenyl methylcarbamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002u-8980000000-ce020d6e32c246acbaa7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-6910000000-1a1dc6739fb0da63023f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9500000000-1623e058d55b2207b6de	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9140000000-2adf8ded06496b9d684d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9320000000-a1de8ea8c999ad996bf0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9200000000-f20f05a4515aca688123	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0490000000-e413affa2438d8d30c84	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1910000000-42d0ab0d06905802005a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9200000000-29ec6984ac3f29af7281	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-bf5c233361270f2ca454	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-82885641d90dbd4754b1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-4e49b4afbb1543213f0e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2299504

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

3035207

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40289

CRC / DFC (Dictionary of Food Compounds) ID

DKZ83-S:MJK33-U

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-(Ethylsulfinylmethyl)phenyl methylcarbamate (FDB020010)

Structure for FDB020010 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)