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Showing metabocard for 1-(Isothiocyanatomethyl)-4-methoxybenzene (HMDB0032581)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:36 UTC
Update Date2023-02-21 17:22:25 UTC
HMDB IDHMDB0032581
Secondary Accession Numbers
  • HMDB32581
Metabolite Identification
Common Name1-(Isothiocyanatomethyl)-4-methoxybenzene
Description1-(Isothiocyanatomethyl)-4-methoxybenzene, also known as 4-methoxybenzyl isothiocyanate or phenethylidene-malononitrile, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-(Isothiocyanatomethyl)-4-methoxybenzene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

  Mrv0541 05061306342D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
M  END
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3D MOL for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

HMDB0032581
     RDKit          3D
1-(Isothiocyanatomethyl)-4-methoxybenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5560    0.9970    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.0105    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.2144    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.5066   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.2655   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -0.7107    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.9747   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.1660    0.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0969    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.6685    0.5067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.4148    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.1901    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    1.1516    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.9437   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.6462   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.2813   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.8550   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.0267    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.7587   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1892    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.7774    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

  Mrv0541 05061306342D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032581

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CN=C=S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

> <INCHI_KEY>
IMFQYAJJXFXVMM-UHFFFAOYSA-N

> <FORMULA>
C9H9NOS

> <MOLECULAR_WEIGHT>
179.239

> <EXACT_MASS>
179.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.21117884896194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(isothiocyanatomethyl)-4-methoxybenzene

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.6364519056666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3410022888666

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
52.404900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(isothiocyanatomethyl)-4-methoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

HMDB0032581
     RDKit          3D
1-(Isothiocyanatomethyl)-4-methoxybenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5560    0.9970    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.0105    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.2144    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.5066   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.2655   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -0.7107    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.9747   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.1660    0.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0969    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.6685    0.5067 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -1.4148    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.1901    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    1.1516    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.9437   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.6462   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.2813   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.8550   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -2.0267    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -0.7587   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1892    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -1.7774    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.667  -6.160   0.000  0.00  0.00           S+0
CONECT    1   11                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7   10   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5   11                                                  
CONECT   10    6    7                                                       
CONECT   11    1    9                                                       
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

COMPND    HMDB0032581
HETATM    1  C1  UNL     1      -3.556   0.997   0.075  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.820   0.011   0.773  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.476  -0.214   0.518  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.771   0.507  -0.428  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.566   0.265  -0.665  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.230  -0.711   0.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.656  -0.975  -0.197  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.528  -0.166   0.648  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.326   1.097   0.604  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.676   2.668   0.507  1.00  0.00           S  
HETATM   11  C8  UNL     1       0.503  -1.415   0.986  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.813  -1.190   1.231  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.521   1.152   0.599  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.003   1.944  -0.051  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.833   0.646  -0.954  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.315   1.281  -0.988  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.091   0.855  -1.421  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.885  -2.027   0.022  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.963  -0.759  -1.243  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.021  -2.189   1.555  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.336  -1.777   1.984  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8   18   19
CONECT    8    9    9
CONECT    9   10   10
CONECT   11   12   12   20
CONECT   12   21
END
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SMILES for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

COC1=CC=C(CN=C=S)C=C1
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INCHI for HMDB0032581 (1-(Isothiocyanatomethyl)-4-methoxybenzene)

InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Isothiocyanatomethyl)-4-methoxy-benzeneHMDB
1-(Isothiocyanatomethyl)-4-methoxybenzene, 9ciHMDB
4-Methoxybenzyl isothiocyanateHMDB
Phenethylidene-malononitrileHMDB
4-Methoxybenzyl isothiocyanic acidHMDB
Chemical FormulaC9H9NOS
Average Molecular Weight179.239
Monoisotopic Molecular Weight179.040484605
IUPAC Name1-(isothiocyanatomethyl)-4-methoxybenzene
Traditional Name1-(isothiocyanatomethyl)-4-methoxybenzene
CAS Registry Number3694-57-3
SMILES
COC1=CC=C(CN=C=S)C=C1
InChI Identifier
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChI KeyIMFQYAJJXFXVMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Isothiocyanate
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility127.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010518
KNApSAcK IDNot Available
Chemspider ID109812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123197
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830361
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.. .