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Showing NP-Card for Phenyl vinyl sulfide (NP0337309)

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Record Information
Version2.0
Created at2024-09-11 10:16:12 UTC
Updated at2024-09-11 10:16:12 UTC
NP-MRD IDNP0337309
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhenyl vinyl sulfide
DescriptionPhenyl vinyl sulfide, also known as (ethenylthio)-benzene or (phenylthio)ethylene, 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. Phenyl vinyl sulfide is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337309 (Phenyl vinyl sulfide)


  Mrv0541 05061306092D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0337309 (Phenyl vinyl sulfide)

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3D SDF for NP0337309 (Phenyl vinyl sulfide)

  Mrv0541 05061306092D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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
    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
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CSC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2

> <INCHI_KEY>
GMPDOIGGGXSAPL-UHFFFAOYSA-N

> <FORMULA>
C8H8S

> <MOLECULAR_WEIGHT>
136.214

> <EXACT_MASS>
136.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.075802827487365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethenylsulfanyl)benzene

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.718098498333333

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.7501

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(ethenylsulfanyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337309 (Phenyl vinyl sulfide)
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PDB for NP0337309 (Phenyl vinyl sulfide)
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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337309 (Phenyl vinyl sulfide)
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SMILES for NP0337309 (Phenyl vinyl sulfide)
C=CSC1=CC=CC=C1
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INCHI for NP0337309 (Phenyl vinyl sulfide)
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
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Synonyms
ValueSource
Phenyl vinyl sulphideGenerator
(Ethenylthio)-benzeneHMDB
(Ethenylthio)benzene, 9ciHMDB
(Phenylthio)ethyleneHMDB
(Vinylsulfanyl)benzeneHMDB
(Vinylthio)benzeneHMDB
Phenyl vinyl thioetherHMDB
PhenylthioetheneHMDB
PhenylthioethyleneHMDB
Sulfide, phenyl vinylHMDB
Vinyl phenyl sulfideHMDB
Vinylsulfanyl-benzeneHMDB
VinylthiobenzeneHMDB
(Ethenylsulphanyl)benzeneGenerator
Chemical FormulaC8H8S
Average Mass136.2140 Da
Monoisotopic Mass136.03467 Da
IUPAC Name(ethenylsulfanyl)benzene
Traditional Name(ethenylsulfanyl)benzene
CAS Registry NumberNot Available
SMILES
C=CSC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
InChI KeyGMPDOIGGGXSAPL-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
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Thioenolether
    • 

  • Sulfenyl compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.05ALOGPS
logP2.72ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.75 m³·mol⁻¹ChemAxon
Polarizability15.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031825  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008503  
KNApSAcK IDNot Available
Chemspider ID67150  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74572  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available