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Showing metabocard for Isoamyl isothiocyanate (HMDB0032341)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:17 UTC
Update Date2023-02-21 17:21:56 UTC
HMDB IDHMDB0032341
Secondary Accession Numbers
  • HMDB32341
Metabolite Identification
Common NameIsoamyl isothiocyanate
DescriptionIsoamyl isothiocyanate 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. Based on a literature review a significant number of articles have been published on Isoamyl isothiocyanate.
Structure
Data?1677000116
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032341 (Isoamyl isothiocyanate)

  Mrv0541 05061306282D          

  8  7  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
   -1.2375   -2.1434    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
   -0.4125   -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
   -1.6500   -1.4289    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
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  2  0  0  0  0
M  END
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3D MOL for HMDB0032341 (Isoamyl isothiocyanate)

HMDB0032341
     RDKit          3D
Isoamyl isothiocyanate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.4508   -0.2520    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.2833    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.3918   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    0.0811    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.5730   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.3396   -1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.2904    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.4680    1.2618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.6071    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.5505    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -1.1336    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    1.3742    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.4447   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.0870   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.4763   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.5939    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.0244    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.6369   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.0118   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
M  END
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3D SDF for HMDB0032341 (Isoamyl isothiocyanate)

  Mrv0541 05061306282D          

  8  7  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
   -1.2375   -2.1434    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
   -0.4125   -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
   -1.6500   -1.4289    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
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3

> <INCHI_KEY>
JATNWMBUDXLMEO-UHFFFAOYSA-N

> <FORMULA>
C6H11NS

> <MOLECULAR_WEIGHT>
129.223

> <EXACT_MASS>
129.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.21920180678287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-3-methylbutane

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.6805681650000004

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7766528726205393

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
39.7513

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-3-methylbutane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032341 (Isoamyl isothiocyanate)

HMDB0032341
     RDKit          3D
Isoamyl isothiocyanate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.4508   -0.2520    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.2833    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.3918   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    0.0811    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    0.5730   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.3396   -1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.2904    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.4680    1.2618 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.6071    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.5505    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -1.1336    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    1.3742    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.4447   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.0870   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.4763   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.5939    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.0244    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.6369   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.0118   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
M  END
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PDB for HMDB0032341 (Isoamyl isothiocyanate)

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      -2.310  -4.001   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    3                                                  
CONECT    7    4    5                                                       
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032341 (Isoamyl isothiocyanate)

COMPND    HMDB0032341
HETATM    1  C1  UNL     1      -1.451  -0.252   1.473  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.908   0.283   0.158  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.639  -0.392  -0.947  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.564   0.081   0.160  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.242   0.573  -1.101  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.671   0.340  -1.018  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.275   0.290   0.106  1.00  0.00           C  
HETATM    8  S1  UNL     1       4.131  -0.468   1.262  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.489  -0.607   1.368  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.457   0.550   2.256  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.860  -1.134   1.825  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.151   1.374   0.108  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.889  -1.445  -0.626  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.621   0.087  -1.135  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.110  -0.476  -1.892  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.983   0.594   1.051  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.760  -1.024   0.213  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.073   1.637  -1.291  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.875  -0.012  -1.970  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    7
CONECT    7    8    8
END
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SMILES for HMDB0032341 (Isoamyl isothiocyanate)

CC(C)CCN=C=S
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INCHI for HMDB0032341 (Isoamyl isothiocyanate)

InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
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Synonyms
ValueSource
Isoamyl isothiocyanic acidGenerator
1-Isothiocyanato-3-methyl-butaneHMDB
1-Isothiocyanato-3-methylbutaneHMDB
Chemical FormulaC6H11NS
Average Molecular Weight129.223
Monoisotopic Molecular Weight129.061220047
IUPAC Name1-isothiocyanato-3-methylbutane
Traditional Name1-isothiocyanato-3-methylbutane
CAS Registry Number628-03-5
SMILES
CC(C)CCN=C=S
InChI Identifier
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
InChI KeyJATNWMBUDXLMEO-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
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point183.00 to 184.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.016 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009635
KNApSAcK IDNot Available
Chemspider ID71418
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79086
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .