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Showing metabocard for 3-Thiocyanato-1-propene (HMDB0029755)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:25 UTC
Update Date2023-02-21 17:19:14 UTC
HMDB IDHMDB0029755
Secondary Accession Numbers
  • HMDB29755
Metabolite Identification
Common Name3-Thiocyanato-1-propene
Description3-Thiocyanato-1-propene, also known as allyl thiocyanate or 2-propenyl thiocyanate, 9CI, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Based on a literature review very few articles have been published on 3-Thiocyanato-1-propene.
Structure
Data?1676999953
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029755 (3-Thiocyanato-1-propene)


  Mrv0541 05061304512D          

  6  5  0  0  0  0            999 V2000
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    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
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0029755 (3-Thiocyanato-1-propene)

HMDB0029755
     RDKit          3D
3-Thiocyanato-1-propene
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.4930    0.7312    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.0573    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.1102    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.8494    0.3107 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.6590   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.6446   -1.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.6362   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    1.4975    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.0608    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.1096    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -1.1028   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
M  END
Download

3D SDF for HMDB0029755 (3-Thiocyanato-1-propene)


  Mrv0541 05061304512D          

  6  5  0  0  0  0            999 V2000
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    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
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029755

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2

> <INCHI_KEY>
IFVYHJRLWCUVBB-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.127413170407383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-2-en-1-ylsulfanyl)carbonitrile

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.5202339636666664

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
29.210099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-thiocyanato-propene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029755 (3-Thiocyanato-1-propene)

HMDB0029755
     RDKit          3D
3-Thiocyanato-1-propene
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.4930    0.7312    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -0.0573    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.1102    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.8494    0.3107 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.6590   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.6446   -1.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.6362   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    1.4975    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    0.0608    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.1096    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -1.1028   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
M  END
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PDB for HMDB0029755 (3-Thiocyanato-1-propene)

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      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   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       1.897   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.231   2.104   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       0.564   0.564   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    4                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0029755 (3-Thiocyanato-1-propene)

COMPND    HMDB0029755
HETATM    1  C1  UNL     1      -1.493   0.731   0.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.671  -0.057   0.848  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.083  -1.110   0.129  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.890  -0.849   0.311  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.239   0.659  -0.549  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.484   1.645  -1.102  1.00  0.00           N  
HETATM    7  H1  UNL     1      -1.642   0.636  -0.867  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.040   1.498   0.733  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.545   0.061   1.909  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.110  -2.110   0.524  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.194  -1.103  -0.947  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5
CONECT    5    6    6    6
END
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SMILES for HMDB0029755 (3-Thiocyanato-1-propene)

C=CCSC#N
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INCHI for HMDB0029755 (3-Thiocyanato-1-propene)

InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Propenyl thiocyanate, 9ciHMDB
Allyl thiocyanateHMDB
AllylrhodamideHMDB
AllylrhodanidHMDB
AllylthiocyanateHMDB
Thiocyanic acid, 2-propenyl esterHMDB
Thiocyanic acid, allyl esterHMDB
(Prop-2-en-1-ylsulphanyl)carbonitrileHMDB
Chemical FormulaC4H5NS
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
IUPAC Name(prop-2-en-1-ylsulfanyl)carbonitrile
Traditional Name3-thiocyanato-propene
CAS Registry Number764-49-8
SMILES
C=CCSC#N
InChI Identifier
InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2
InChI KeyIFVYHJRLWCUVBB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfenyl compound
  • 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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5350 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12 g/LALOGPS
logP1.13ALOGPS
logP1.52ChemAxon
logS-0.92ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.21 m³·mol⁻¹ChemAxon
Polarizability10.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+118.73131661259
DarkChem[M-H]-113.97731661259
DeepCCS[M+H]+125.11230932474
DeepCCS[M-H]-123.20130932474
DeepCCS[M-2H]-158.68130932474
DeepCCS[M+Na]+132.68130932474
AllCCS[M+H]+121.532859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.732859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Thiocyanato-1-propeneC=CCSC#N1382.7Standard polar33892256
3-Thiocyanato-1-propeneC=CCSC#N876.8Standard non polar33892256
3-Thiocyanato-1-propeneC=CCSC#N893.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Thiocyanato-1-propene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-faa9603f3ff6d20c70a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Thiocyanato-1-propene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Thiocyanato-1-propene 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 - 3-Thiocyanato-1-propene 10V, Positive-QTOFsplash10-0uk9-9600000000-22f21afde1e409be58cd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 20V, Positive-QTOFsplash10-0006-9100000000-9fefa80502c59240e4f22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 40V, Positive-QTOFsplash10-05fu-9000000000-2f34b066867bee4aa6c92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 10V, Negative-QTOFsplash10-0002-9000000000-22230eac119b781f04c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 20V, Negative-QTOFsplash10-0a4i-9000000000-a20dc604dc937bd3163c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 40V, Negative-QTOFsplash10-0a4i-9000000000-3985ffa68fab3ff0c5d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 10V, Negative-QTOFsplash10-0a4i-9000000000-c557bf5836c8e1a9554d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 20V, Negative-QTOFsplash10-0ab9-9000000000-ab5da811ea68bd1c9cd42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 10V, Positive-QTOFsplash10-0006-9100000000-21735a732448f81545182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 20V, Positive-QTOFsplash10-0a4i-9000000000-ed66b4dc32748898c3e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Thiocyanato-1-propene 40V, Positive-QTOFsplash10-0ab9-9000000000-7a368a3bb0f17c464cb32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000959
KNApSAcK IDC00054494
Chemspider ID21171732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69816
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632261
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.. .