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Showing metabocard for 1-Isothiocyanato-2-(methylthio)ethane (HMDB0038442)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:45:35 UTC
Update Date2023-02-21 17:26:35 UTC
HMDB IDHMDB0038442
Secondary Accession Numbers
  • HMDB38442
Metabolite Identification
Common Name1-Isothiocyanato-2-(methylthio)ethane
Description1-Isothiocyanato-2-(methylthio)ethane belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-2-(methylthio)ethane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-2-(methylthio)ethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-2-(methylthio)ethane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

  Mrv0541 05061310272D          

  7  6  0  0  0  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

HMDB0038442
     RDKit          3D
1-Isothiocyanato-2-(methylthio)ethane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4244    0.1199    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.2597   -0.3549 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.5381   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.7798    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.0557   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.2311    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.7826    0.6069 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.8562   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.5978    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.2223    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    0.5739   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.9661   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.6192    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.8321    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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3D SDF for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

  Mrv0541 05061310272D          

  7  6  0  0  0  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038442

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3

> <INCHI_KEY>
NRORKJAOHOBIMQ-UHFFFAOYSA-N

> <FORMULA>
C4H7NS2

> <MOLECULAR_WEIGHT>
133.235

> <EXACT_MASS>
133.001990609

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.429980516967284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-2-(methylsulfanyl)ethane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.862019188

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416602047254561

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
38.455

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-2-(methylsulfanyl)ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

HMDB0038442
     RDKit          3D
1-Isothiocyanato-2-(methylthio)ethane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4244    0.1199    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.2597   -0.3549 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.5381   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.7798    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.0557   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    1.2311    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.7826    0.6069 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.8562   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.5978    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.2223    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    0.5739   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.9661   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.6192    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.8321    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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PDB for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -3.080  -2.667   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4                                                       
CONECT    6    4                                                            
CONECT    7    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

COMPND    HMDB0038442
HETATM    1  C1  UNL     1      -2.424   0.120   0.340  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.452  -1.260  -0.355  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.135  -0.538  -0.873  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.214  -0.780   0.173  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.354   0.056  -0.117  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.380   1.231   0.341  1.00  0.00           C  
HETATM    7  S2  UNL     1       2.668   2.783   0.607  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.656   0.856  -0.442  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.758   0.598   1.102  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.373  -0.222   0.777  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.071   0.574  -0.979  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.462  -0.966  -1.832  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.810  -0.619   1.199  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.569  -1.832   0.060  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6
CONECT    6    7    7
END
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SMILES for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

CSCCN=C=S
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INCHI for HMDB0038442 (1-Isothiocyanato-2-(methylthio)ethane)

InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(methylthio)Ethyl isothiocyanateHMDB
1-Isothiocyanato-2-(methylsulphanyl)ethaneGenerator
Chemical FormulaC4H7NS2
Average Molecular Weight133.235
Monoisotopic Molecular Weight133.001990609
IUPAC Name1-isothiocyanato-2-(methylsulfanyl)ethane
Traditional Name1-isothiocyanato-2-(methylsulfanyl)ethane
CAS Registry Number4430-37-9
SMILES
CSCCN=C=S
InChI Identifier
InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3
InChI KeyNRORKJAOHOBIMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017800
KNApSAcK IDC00057393
Chemspider ID9703133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11528349
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .