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Showing metabocard for Isothiocyanatocyclopropane (HMDB0061872)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:19 UTC
Update Date2023-02-21 17:30:29 UTC
HMDB IDHMDB0061872
Secondary Accession Numbers
  • HMDB61872
Metabolite Identification
Common NameIsothiocyanatocyclopropane
DescriptionIsothiocyanatocyclopropane 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. Isothiocyanatocyclopropane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000629
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061872 (Isothiocyanatocyclopropane)


  Mrv0541 10081412332D          

  6  6  0  0  0  0            999 V2000
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    2.5388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
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3D MOL for HMDB0061872 (Isothiocyanatocyclopropane)

HMDB0061872
     RDKit          3D
Isothiocyanatocyclopropane
 11 11  0  0  0  0  0  0  0  0999 V2000
    3.3323    0.3911    0.8069 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.0062   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.0048   -0.9857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.3756   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5835    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.7418   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.9354   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -0.5992    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.2116    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.6379    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.9330   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0061872 (Isothiocyanatocyclopropane)


  Mrv0541 10081412332D          

  6  6  0  0  0  0            999 V2000
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    2.5388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061872

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C=NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2

> <INCHI_KEY>
JGFBQFKZKSSODQ-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.309003899524122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatocyclopropane

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5352145906666665

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8744748448871325

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
28.540300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothiocyanatocyclopropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061872 (Isothiocyanatocyclopropane)

HMDB0061872
     RDKit          3D
Isothiocyanatocyclopropane
 11 11  0  0  0  0  0  0  0  0999 V2000
    3.3323    0.3911    0.8069 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.0062   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.0048   -0.9857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.3756   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5835    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.7418   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.9354   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -0.5992    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.2116    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.6379    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    0.9330   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  4  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0061872 (Isothiocyanatocyclopropane)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.445   3.199   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       3.112   4.739   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4                                                       
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0061872 (Isothiocyanatocyclopropane)

COMPND    HMDB0061872
HETATM    1  S1  UNL     1       3.332   0.391   0.807  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.039   0.006  -0.042  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.198  -0.005  -0.986  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.146  -0.376  -0.722  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.711  -0.584   0.607  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.974   0.742  -0.067  1.00  0.00           C  
HETATM    7  H1  UNL     1      -0.633  -0.935  -1.566  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.101  -0.599   1.541  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.621  -1.212   0.699  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.450   1.638   0.293  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.933   0.933  -0.565  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    6    7
CONECT    5    6    8    9
CONECT    6   10   11
END
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SMILES for HMDB0061872 (Isothiocyanatocyclopropane)

S=C=NC1CC1
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INCHI for HMDB0061872 (Isothiocyanatocyclopropane)

InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H5NS
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
IUPAC Nameisothiocyanatocyclopropane
Traditional Nameisothiocyanatocyclopropane
CAS Registry NumberNot Available
SMILES
S=C=NC1CC1
InChI Identifier
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChI KeyJGFBQFKZKSSODQ-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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP2.12ALOGPS
logP1.54ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.54 m³·mol⁻¹ChemAxon
Polarizability10.31 ųChemAxon
Number of Rings1ChemAxon
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]+119.20731661259
DarkChem[M-H]-112.1231661259
DeepCCS[M+H]+121.91230932474
DeepCCS[M-H]-119.88230932474
DeepCCS[M-2H]-155.44230932474
DeepCCS[M+Na]+130.11930932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsothiocyanatocyclopropaneS=C=NC1CC11321.8Standard polar33892256
IsothiocyanatocyclopropaneS=C=NC1CC1897.8Standard non polar33892256
IsothiocyanatocyclopropaneS=C=NC1CC1898.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isothiocyanatocyclopropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-9b12befbabdd4651f6862017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isothiocyanatocyclopropane 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 - Isothiocyanatocyclopropane 10V, Positive-QTOFsplash10-0udi-2900000000-ff51fe14fc0668f1266e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 20V, Positive-QTOFsplash10-0a4i-9200000000-b7c931788a43f529f9312017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 40V, Positive-QTOFsplash10-0006-9000000000-864863cb767d5ddcfb5a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 10V, Negative-QTOFsplash10-0002-9000000000-87578a24224b9a4b353f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 20V, Negative-QTOFsplash10-0udj-9000000000-a956cb7ee75387ebff442017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 40V, Negative-QTOFsplash10-0a4i-9000000000-bc8d60a76d9581a6309d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 10V, Negative-QTOFsplash10-0a4i-9000000000-d64f1b1ce492b99d214d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 10V, Positive-QTOFsplash10-0udi-4900000000-c57113f2668b844fdc252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 20V, Positive-QTOFsplash10-0a4i-9100000000-6019f685e93395bb14bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isothiocyanatocyclopropane 40V, Positive-QTOFsplash10-0a4i-9000000000-76f1a611c267ae6a6b312021-09-22Wishart 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 LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92463
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available