Np mrd loader

Showing NP-Card for 3-(Methylthio)-1-propene (NP0047300)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:37:53 UTC
Updated at2022-03-17 20:37:53 UTC
NP-MRD IDNP0047300
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(Methylthio)-1-propene
Description3-(Methylthio)-1-propene, also known as allyl methyl sulfide or methyl 2-propenyl sulfide, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 3-(Methylthio)-1-propene is possibly neutral. 3-(Methylthio)-1-propene is an alliaceous, garlic, and onion tasting compound. Outside of the human body, 3-(Methylthio)-1-propene has been detected, but not quantified in, several different foods, such as garden onions, gingers, onion-family vegetables, and soft-necked garlics. 3-(Methylthio)-1-propene was first documented in 2012 (PMID: 22370952). This could make 3-(methylthio)-1-propene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047300 (3-(Methylthio)-1-propene)


  Mrv1652312031722562D          

  5  4  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
Download

3D MOL for NP0047300 (3-(Methylthio)-1-propene)

Download
3D SDF for NP0047300 (3-(Methylthio)-1-propene)

  Mrv1652312031722562D          

  5  4  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3

> <INCHI_KEY>
NVLPQIPTCCLBEU-UHFFFAOYSA-N

> <FORMULA>
C4H8S

> <MOLECULAR_WEIGHT>
88.171

> <EXACT_MASS>
88.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.370670278117627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.8510513606666665

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.1036

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl methyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0047300 (3-(Methylthio)-1-propene)
Download
PDB for NP0047300 (3-(Methylthio)-1-propene)
HEADER    PROTEIN                                 03-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-DEC-17         0                                  
HETATM    1  S   UNK     0       7.081   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       5.747  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.413   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.414  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

Download
3D PDB for NP0047300 (3-(Methylthio)-1-propene)
Download
SMILES for NP0047300 (3-(Methylthio)-1-propene)
CSCC=C
Download
INCHI for NP0047300 (3-(Methylthio)-1-propene)
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
Download
View in JSmol
Synonyms
ValueSource
3-(Methylsulfanyl)-1-propeneHMDB
3-(Methylthio)propeneHMDB
3-Methylthio-1-propeneHMDB
Allyl methyl sulfideHMDB
Allyl methyl sulfide, 8ciHMDB
Allyl methyl sulphideHMDB
CH3Sch2CH=ch2HMDB
Methyl 2-propenyl sulfideHMDB
Methyl allyl sulfideHMDB
Methyl propenyl sulfideHMDB
Methylallyl sulphideHMDB
Sulfide, allyl methylHMDB
AllylmethylsulfideHMDB
3-(Methylsulphanyl)prop-1-eneGenerator
Chemical FormulaC4H8S
Average Mass88.1710 Da
Monoisotopic Mass88.03467 Da
IUPAC Name3-(methylsulfanyl)prop-1-ene
Traditional Nameallyl methyl sulfide
CAS Registry Number10152-76-8
SMILES
CSCC=C
InChI Identifier
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChI KeyNVLPQIPTCCLBEU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Mans Boelens, Pieter J. de Valois, Henk J. Wobben, and Arne van der Gen. Volatile Flavor Compound...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassAllyl sulfur compounds  
Sub ClassNot Available
Direct ParentAllyl sulfur compounds  
Alternative Parents
Substituents
  • Allyl sulfur compound
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.46ALOGPS
logP1.85ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.1 m³·mol⁻¹ChemAxon
Polarizability10.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031653  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008313  
KNApSAcK IDNot Available
Chemspider ID21159856  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66282  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tan AW, Lee PR, Seow YX, Ong PK, Liu SQ: Volatile sulphur compounds and pathways of L-methionine catabolism in Williopsis yeasts. Appl Microbiol Biotechnol. 2012 Aug;95(4):1011-20. doi: 10.1007/s00253-012-3963-x. Epub 2012 Feb 28. [PubMed:22370952  ]