Hmdb loader

Showing metabocard for Isothiocyanatocyclohexane (HMDB0059892)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:18 UTC
Update Date2023-02-21 17:29:34 UTC
HMDB IDHMDB0059892
Secondary Accession Numbers
  • HMDB59892
Metabolite Identification
Common NameIsothiocyanatocyclohexane
DescriptionIsothiocyanatocyclohexane 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. Isothiocyanatocyclohexane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000574
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059892 (Isothiocyanatocyclohexane)

14289
  Mrv0541 12191221462D          

 20 20  0  0  0  0            999 V2000
    3.7935    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -2.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -2.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059892 (Isothiocyanatocyclohexane)

HMDB0059892
     RDKit          3D
Isothiocyanatocyclohexane
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.4699   -0.0249   -1.4804 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    0.0764    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.0343    1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -0.0052    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.2188    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.0275   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -1.1893   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -1.2742    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.1951    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.1102    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.3213   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    1.2505    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.1677   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.3353   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.1546   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.3806   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.0740   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.9481    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.8367    1.3731 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  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0059892 (Isothiocyanatocyclohexane)

14289
  Mrv0541 12191221462D          

 20 20  0  0  0  0            999 V2000
    3.7935    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -2.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -2.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059892

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1([H])C([H])([H])C([H])([H])C([H])(N=C=S)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

> <INCHI_KEY>
MZSJGCPBOVTKHR-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.061006149650517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatocyclohexane

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.868920585666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.407961836712935

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
42.3433

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane, isothiocyanato-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059892 (Isothiocyanatocyclohexane)

HMDB0059892
     RDKit          3D
Isothiocyanatocyclohexane
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.4699   -0.0249   -1.4804 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    0.0764    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.0343    1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -0.0052    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.2188    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.2191   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.0275   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -1.1893   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -1.2742    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.1951    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.1102    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    1.3213   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    1.2505    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.1677   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.3353   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.1546   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.3806   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.0740   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.9481    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.8367    1.3731 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  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

PDB for HMDB0059892 (Isothiocyanatocyclohexane)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 14289                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  S   UNK     0       7.081   3.080   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0       4.414   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.414   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747   2.310   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.241   0.477   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       6.688  -0.936   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       6.074   0.127   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.754   0.127   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.140  -0.936   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       6.074  -3.207   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.688  -2.144   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.140  -2.144   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.754  -3.207   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.800  -3.812   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.028  -3.812   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    3    9                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3    7   13   14                                             
CONECT    5    3    6   11   12                                             
CONECT    6    5    8   15   16                                             
CONECT    7    4    8   17   18                                             
CONECT    8    6    7   19   20                                             
CONECT    9    1    2                                                       
CONECT   10    3                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    6                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END
Download

3D PDB for HMDB0059892 (Isothiocyanatocyclohexane)

COMPND    HMDB0059892
HETATM    1  S1  UNL     1       3.470  -0.025  -1.480  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.805   0.076   0.006  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.172  -0.034   1.107  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.699  -0.005   1.067  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.353   1.219   0.262  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.112   1.219  -0.000  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.560   0.028  -0.769  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.745  -1.189  -0.625  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.174  -1.274   0.522  1.00  0.00           C  
HETATM   10  H1  UNL     1       0.324   0.195   2.113  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.569   2.110   0.911  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.980   1.321  -0.630  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.640   1.250   0.977  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.339   2.168  -0.569  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.611   0.335  -1.856  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.639  -0.155  -0.498  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.174  -1.381  -1.582  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.447  -2.074  -0.563  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.035  -1.948   0.235  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.314  -1.837   1.373  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   19   20
END
Download

SMILES for HMDB0059892 (Isothiocyanatocyclohexane)

[H]C1([H])C([H])([H])C([H])([H])C([H])(N=C=S)C([H])([H])C1([H])[H]
Download

INCHI for HMDB0059892 (Isothiocyanatocyclohexane)

InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Nameisothiocyanatocyclohexane
Traditional Namecyclohexane, isothiocyanato-
CAS Registry NumberNot Available
SMILES
[H]C1([H])C([H])([H])C([H])([H])C([H])(N=C=S)C([H])([H])C1([H])[H]
InChI Identifier
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChI KeyMZSJGCPBOVTKHR-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 locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 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 Compound14289
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