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Showing NP-Card for 4-Thiocyanatophenol (NP0337566)

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Record Information
Version2.0
Created at2024-09-11 11:24:41 UTC
Updated at2024-09-11 11:24:42 UTC
NP-MRD IDNP0337566
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Thiocyanatophenol
Description4-Thiocyanatophenol belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 4-Thiocyanatophenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4-Thiocyanatophenol has been detected, but not quantified in, fruits. This could make 4-thiocyanatophenol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337566 (4-Thiocyanatophenol)


  Mrv0541 05061311572D          

 10 10  0  0  0  0            999 V2000
    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
    0.0000    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
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  3  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0337566 (4-Thiocyanatophenol)

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3D SDF for NP0337566 (4-Thiocyanatophenol)

  Mrv0541 05061311572D          

 10 10  0  0  0  0            999 V2000
    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
    0.0000    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
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  3  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(SC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H

> <INCHI_KEY>
FMRRFPFZGPDDLZ-UHFFFAOYSA-N

> <FORMULA>
C7H5NOS

> <MOLECULAR_WEIGHT>
151.186

> <EXACT_MASS>
151.009184477

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.667310899868145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-hydroxyphenyl)sulfanyl]formonitrile

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.9670802356666663

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497246814704424

> <JCHEM_PKA_STRONGEST_BASIC>
-6.39081859245787

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
41.9043

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxyphenyl)sulfanyl]formonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337566 (4-Thiocyanatophenol)
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PDB for NP0337566 (4-Thiocyanatophenol)
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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    8   10                                                       
CONECT    6    1    2    9                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337566 (4-Thiocyanatophenol)
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SMILES for NP0337566 (4-Thiocyanatophenol)
OC1=CC=C(SC#N)C=C1
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INCHI for NP0337566 (4-Thiocyanatophenol)
InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H
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Synonyms
ValueSource
4-Thiocyanato-phenolHMDB
4-(Hydroxyphenyl) thiocyanate, 9ciHMDB
4-Hydroxyphenyl thiocyanateHMDB
p-Thiocyanato-p-thiocyanatophenolHMDB
p-Thiocyanato-phenolHMDB
p-ThiocyanatophenolHMDB
Thiocyanic acid, 4-hydroxyphenyl esterHMDB
Thiocyanic acid, p-hydroxyphenyl esterHMDB
[(4-Hydroxyphenyl)sulphanyl]formonitrileGenerator
Chemical FormulaC7H5NOS
Average Mass151.1860 Da
Monoisotopic Mass151.00918 Da
IUPAC Name[(4-hydroxyphenyl)sulfanyl]formonitrile
Traditional Name[(4-hydroxyphenyl)sulfanyl]formonitrile
CAS Registry NumberNot Available
SMILES
OC1=CC=C(SC#N)C=C1
InChI Identifier
InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H
InChI KeyFMRRFPFZGPDDLZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassAryl thioethers  
Direct ParentAryl thioethers  
Alternative Parents
Substituents
  • Aryl thioether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Sulfenyl compound
    • 

  • Thiocyanate
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.05ALOGPS
logP1.97ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.9 m³·mol⁻¹ChemAxon
Polarizability14.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040578  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020360  
KNApSAcK IDNot Available
Chemspider ID191061  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound220327  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available