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Showing NP-Card for 1-(Methylthio)propane (NP0049673)

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Record Information
Version2.0
Created at2022-03-17 21:16:16 UTC
Updated at2022-03-17 21:16:16 UTC
NP-MRD IDNP0049673
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(Methylthio)propane
Description1-(Methylthio)-propane belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 1-(Methylthio)-propane is possibly neutral. 1-(Methylthio)-propane is an alliaceous, creamy, and green tasting compound. Outside of the human body, 1-(Methylthio)-propane is found, on average, in the highest concentration within kohlrabis. 1-(Methylthio)-propane has also been detected, but not quantified in, garden onions. 1-(Methylthio)propane was first documented in 2007 (PMID: 17655323). This could make 1-(methylthio)-propane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049673 (1-(Methylthio)propane)


  Mrv0541 02241217482D          

  5  4  0  0  0  0            999 V2000
    1.0731   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for NP0049673 (1-(Methylthio)propane)

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3D SDF for NP0049673 (1-(Methylthio)propane)

  Mrv0541 02241217482D          

  5  4  0  0  0  0            999 V2000
    1.0731   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3

> <INCHI_KEY>
ZOASGOXWEHUTKZ-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.279269092313896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)propane

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.999131887

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.2135

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propylmethylsulfide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049673 (1-(Methylthio)propane)
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PDB for NP0049673 (1-(Methylthio)propane)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.003  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.003   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.155   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.616   0.385   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -2.003   1.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0049673 (1-(Methylthio)propane)
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SMILES for NP0049673 (1-(Methylthio)propane)
CCCSC
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INCHI for NP0049673 (1-(Methylthio)propane)
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H10S
Average Mass90.1870 Da
Monoisotopic Mass90.05032 Da
IUPAC Name1-(methylsulfanyl)propane
Traditional NameN-propylmethylsulfide
CAS Registry Number3877-15-4
SMILES
CCCSC
InChI Identifier
InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
InChI KeyZOASGOXWEHUTKZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Heikki Kallio and Lea Salorinne. Comparison of Onion Varieties by Headspace Gas Chromatography-Ma...
Brassica oleracea var. gongylodesFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassDialkylthioethers  
Direct ParentDialkylthioethers  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • 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
logP1.96ALOGPS
logP2ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.21 m³·mol⁻¹ChemAxon
Polarizability11.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0061871  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020354  
KNApSAcK IDNot Available
Chemspider ID18607  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19754  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Trabue S, Scoggin K, Tjandrakusuma S, Rasmussen MA, Reilly PJ: Ruminal fermentation of propylene glycol and glycerol. J Agric Food Chem. 2007 Aug 22;55(17):7043-51. doi: 10.1021/jf071076i. Epub 2007  Jul 27. [PubMed:17655323  ]