| Common Name |
S-Methyl benzenecarbothioate
| Description |
S-Methyl benzenecarbothioate is a flavouring agent for foodsS-Methyl benzenecarbothioate belongs to the family of Benzoyl Derivatives. These are organic compounds containing an acyl meoity of benzoic acid with the formlia (C6H5CO-).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29694 (S-Methyl benzenecarbothioate)
| Synonyms |
| Value |
Source |
(S)-Methyl thiobenzoateHMDB
Benzenecarbothioic acid, S-methyl esterHMDB
Benzoic acid, thio-, S-methyl esterHMDB
Methyl thiobenzoateHMDB
S-Ethyl benzothioateHMDB
S-Methyl benzothioateHMDB
S-Methyl thiobenzoateHMDB
Thiobenzoic acid S-methyl esterHMDB
| Chemical Formlia |
C8H8OS
| Average Molecliar Weight |
152.214
| Monoisotopic Molecliar Weight |
152.029585568
| IUPAC Name |
(methylslifanyl)(phenyl)methanone
| Traditional Name |
(methylslifanyl)(phenyl)methanone
| CAS Registry Number |
5925-68-8
| SMILES |
CSC(=O)C1=CC=CC=C1
| InChI Identifier |
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
| InChI Key |
RQVWTMCUTHKGCM-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
Benzoic acids and derivatives
| Alternative Parents |
Thiobenzoic acids and derivatives
Benzoyl derivatives
Thioesters
Carbothioic S-esters
Slifenyl compounds
Carboxylic acids and derivatives
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Thiobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Carbothioic s-ester
Thiocarboxylic acid ester
Slifenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organoslifur compound
Organooxygen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.77 mg/mLALOGPS
logP1.9ALOGPS
logP2.73ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.38 m3·mol-1ChemAxon
Polarizability15.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000883
| KNApSAcK ID |
Not Available
| Chemspider ID |
72278
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29694
| Metagene Link |
HMDB29694
| METLIN ID |
Not Available
| PubChem Compound |
80024
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Fexinidazole
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 20039304