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Showing NP-Card for [4-(methylsulfanyl)butyl]sulfanylcarbonitrile (NP0152789)

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Record Information
Version2.0
Created at2022-09-02 09:20:25 UTC
Updated at2022-09-02 09:20:25 UTC
NP-MRD IDNP0152789
Secondary Accession NumbersNone
Natural Product Identification
Common Name[4-(methylsulfanyl)butyl]sulfanylcarbonitrile
Description1-Thiocyanato-4-(methylthio)butane, also known as 4-(methylthio)butyl thiocyanate, 9CI, belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). 1-Thiocyanato-4-(methylthio)butane is possibly neutral. Outside of the human body, 1-Thiocyanato-4-(methylthio)butane has been detected, but not quantified in, brassicas. [4-(methylsulfanyl)butyl]sulfanylcarbonitrile is found in Eruca vesicaria. This could make 1-thiocyanato-4-(methylthio)butane a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)


  Mrv0541 05061310272D          

  9  8  0  0  0  0            999 V2000
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    0.1105   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  3  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.5064    1.2824    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -0.2434    1.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -1.4517   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.0019   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -0.7973    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.3599   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    1.1922   -1.0106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.4922    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    3.3485    0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.4169   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    2.1372    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.2718    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.7014   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -2.3951    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.0940   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -1.8245   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.7713    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.0984    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.1483   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.2539    0.7670 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
M  END
Download

3D SDF for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)


  Mrv0541 05061310272D          

  9  8  0  0  0  0            999 V2000
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    0.1105   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  3  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3

> <INCHI_KEY>
FUCWJZPPDWREHP-UHFFFAOYSA-N

> <FORMULA>
C6H11NS2

> <MOLECULAR_WEIGHT>
161.288

> <EXACT_MASS>
161.033290737

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.341895264559213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[4-(methylsulfanyl)butyl]sulfanyl}carbonitrile

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3145831443333336

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
46.5293

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(methylsulfanyl)butyl]sulfanylcarbonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)

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PDB for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)
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      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.206  -0.770   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       9.542   0.000   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       2.874   0.770   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6                                                            
CONECT    8    1    4                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)
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SMILES for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)
CSCCCCSC#N
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INCHI for NP0152789 ([4-(methylsulfanyl)butyl]sulfanylcarbonitrile)
InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3
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Synonyms
ValueSource
4-(Methylthio)butyl thiocyanate, 9ciHMDB
{[4-(methylsulphanyl)butyl]sulphanyl}carbonitrileGenerator
Chemical FormulaC6H11NS2
Average Mass161.2880 Da
Monoisotopic Mass161.03329 Da
IUPAC Name{[4-(methylsulfanyl)butyl]sulfanyl}carbonitrile
Traditional Name[4-(methylsulfanyl)butyl]sulfanylcarbonitrile
CAS Registry NumberNot Available
SMILES
CSCCCCSC#N
InChI Identifier
InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3
InChI KeyFUCWJZPPDWREHP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Eruca vesicariaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiocyanates  
Sub ClassNot Available
Direct ParentThiocyanates  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Thiocyanate
    • 

  • 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
logP2.07ALOGPS
logP2.31ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.53 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038446  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017804  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89295500  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]