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Showing metabocard for 1-Thiocyanato-4-(methylthio)butane (HMDB0038446)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:45:50 UTC
Update Date2023-02-21 17:26:36 UTC
HMDB IDHMDB0038446
Secondary Accession Numbers
  • HMDB38446
Metabolite Identification
Common Name1-Thiocyanato-4-(methylthio)butane
Description1-Thiocyanato-4-(methylthio)butane 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 has been detected, but not quantified in, brassicas. This could make 1-thiocyanato-4-(methylthio)butane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Thiocyanato-4-(methylthio)butane.
Structure
Data?1677000396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)


  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 HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)

HMDB0038446
     RDKit          3D
1-Thiocyanato-4-(methylthio)butane
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.8505   -0.9474   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.8078    0.8649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.0524   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.2172    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.9453   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    1.1029    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.5550    1.2283 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.4215   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -1.9907   -1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -1.3813    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -1.5344   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.0616   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.0430   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -0.4720   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.7930    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.7646    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    1.9526   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.3925   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.6017    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.7125    1.6538 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 HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)


  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>
HMDB0038446

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)

HMDB0038446
     RDKit          3D
1-Thiocyanato-4-(methylthio)butane
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.8505   -0.9474   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.8078    0.8649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.0524   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.2172    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.9453   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    1.1029    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.5550    1.2283 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.4215   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -1.9907   -1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -1.3813    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -1.5344   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    0.0616   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.0430   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -0.4720   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.7930    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.7646    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    1.9526   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.3925   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.6017    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    1.7125    1.6538 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
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PDB for HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)

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 HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)

COMPND    HMDB0038446
HETATM    1  C1  UNL     1      -3.850  -0.947  -0.217  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.405  -0.808   0.865  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.105   0.052  -0.050  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.145   0.217   0.774  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.166   0.945  -0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.421   1.103   0.766  1.00  0.00           C  
HETATM    7  S2  UNL     1       3.005  -0.555   1.228  1.00  0.00           S  
HETATM    8  C6  UNL     1       3.541  -1.421  -0.209  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.881  -1.991  -1.159  1.00  0.00           N  
HETATM   10  H1  UNL     1      -4.698  -1.381   0.365  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.657  -1.534  -1.126  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.205   0.062  -0.552  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.510   1.043  -0.330  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.833  -0.472  -0.985  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.076   0.793   1.690  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.550  -0.765   1.088  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.824   1.953  -0.357  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.385   0.392  -1.016  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.227   1.602   0.181  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.195   1.712   1.654  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8
CONECT    8    9    9    9
END
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SMILES for HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)

CSCCCCSC#N
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INCHI for HMDB0038446 (1-Thiocyanato-4-(methylthio)butane)

InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(methylthio)Butyl thiocyanate, 9ciHMDB
{[4-(methylsulphanyl)butyl]sulphanyl}carbonitrileGenerator
Chemical FormulaC6H11NS2
Average Molecular Weight161.288
Monoisotopic Molecular Weight161.033290737
IUPAC Name{[4-(methylsulfanyl)butyl]sulfanyl}carbonitrile
Traditional Name[4-(methylsulfanyl)butyl]sulfanylcarbonitrile
CAS Registry Number41756-12-1
SMILES
CSCCCCSC#N
InChI Identifier
InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3
InChI KeyFUCWJZPPDWREHP-UHFFFAOYSA-N
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
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 Solubility754.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.69 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.9231661259
DarkChem[M-H]-129.64631661259
DeepCCS[M+H]+140.92930932474
DeepCCS[M-H]-138.78230932474
DeepCCS[M-2H]-174.40330932474
DeepCCS[M+Na]+149.27430932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Thiocyanato-4-(methylthio)butaneCSCCCCSC#N2211.5Standard polar33892256
1-Thiocyanato-4-(methylthio)butaneCSCCCCSC#N1407.6Standard non polar33892256
1-Thiocyanato-4-(methylthio)butaneCSCCCCSC#N1441.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Thiocyanato-4-(methylthio)butane GC-MS (Non-derivatized) - 70eV, Positivesplash10-114v-9200000000-82121225880eb24a58a22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Thiocyanato-4-(methylthio)butane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 10V, Positive-QTOFsplash10-03dr-1900000000-ff29c14473ce910390202016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 20V, Positive-QTOFsplash10-0zfr-6900000000-86aa8462a5d50a1a25442016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 40V, Positive-QTOFsplash10-0a4i-9100000000-aefed8accb5f247d590a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 10V, Negative-QTOFsplash10-03dj-9800000000-0504cc9e6d441abde6db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 20V, Negative-QTOFsplash10-0a4j-9100000000-52eec4bbca295df432362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 40V, Negative-QTOFsplash10-052b-9000000000-7125c9c0708e9f1f485d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 10V, Negative-QTOFsplash10-03di-0900000000-ff5e465d8664e91a9d882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 20V, Negative-QTOFsplash10-0002-9000000000-018cf3928d39879abbe42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 40V, Negative-QTOFsplash10-0a4i-9000000000-9d1e7191be937e264ef32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 10V, Positive-QTOFsplash10-0w29-8900000000-f87617944ac0e29d18612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 20V, Positive-QTOFsplash10-0ab9-9000000000-da3273332ac26e8d7da82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Thiocyanato-4-(methylthio)butane 40V, Positive-QTOFsplash10-00di-9000000000-dbaee622e3de5ed0e3c32021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB017804
KNApSAcK IDC00057383
Chemspider ID30777252
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89295500
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1868371
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.. .