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Showing NP-Card for Isobutyl isothiocyanate (NP0047391)

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Record Information
Version1.0
Created at2022-03-17 20:39:25 UTC
Updated at2022-03-17 20:39:25 UTC
NP-MRD IDNP0047391
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsobutyl isothiocyanate
DescriptionIsobutyl 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. Isobutyl isothiocyanate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isobutyl isothiocyanate is a green tasting compound. Outside of the human body, Isobutyl isothiocyanate is found, on average, in the highest concentration within soft-necked garlics. Isobutyl isothiocyanate has also been detected, but not quantified in, cauliflowers. This could make isobutyl isothiocyanate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047391 (Isobutyl isothiocyanate)


  Mrv0541 05061306282D          

  7  6  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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
   -1.2375   -0.7145    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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  2  0  0  0  0
M  END
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3D MOL for NP0047391 (Isobutyl isothiocyanate)

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3D SDF for NP0047391 (Isobutyl isothiocyanate)

  Mrv0541 05061306282D          

  7  6  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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
   -1.2375   -0.7145    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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047391

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

> <INCHI_KEY>
NSDDRJXKROCWRZ-UHFFFAOYSA-N

> <FORMULA>
C5H9NS

> <MOLECULAR_WEIGHT>
115.197

> <EXACT_MASS>
115.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.169272705696544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-2-methylpropane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.31395323

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9502671736081254

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
35.073299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-2-methylpropane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047391 (Isobutyl isothiocyanate)
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PDB for NP0047391 (Isobutyl 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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -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  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5    6                                                       
CONECT    4    6    7                                                       
CONECT    5    1    2    3                                                  
CONECT    6    3    4                                                       
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0047391 (Isobutyl isothiocyanate)
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SMILES for NP0047391 (Isobutyl isothiocyanate)
CC(C)CN=C=S
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INCHI for NP0047391 (Isobutyl isothiocyanate)
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
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Synonyms
ValueSource
Isobutyl isothiocyanic acidGenerator
1-Isothiocyanato-2-methyl-propaneHMDB
1-Isothiocyanato-2-methylpropaneHMDB
2-Methylpropyl isothiocyanateHMDB
I-butyl isothiocyanateHMDB
Isothiocyanic acid, isobutyl esterHMDB
Propane, 1-isothiocyanato-2-methyl- (9ci)HMDB
Thiocyanic acid, 2-methylpropyl esterHMDB
Chemical FormulaC5H9NS
Average Mass115.1970 Da
Monoisotopic Mass115.04557 Da
IUPAC Name1-isothiocyanato-2-methylpropane
Traditional Name1-isothiocyanato-2-methylpropane
CAS Registry Number591-82-2
SMILES
CC(C)CN=C=S
InChI Identifier
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
InChI KeyNSDDRJXKROCWRZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumFooDB
Brassica oleracea var. botrytisFooDB
    • L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
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
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
logP2.57ALOGPS
logP2.31ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.07 m³·mol⁻¹ChemAxon
Polarizability13.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032345  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009641  
KNApSAcK IDNot Available
Chemspider ID62183  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68960  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available