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Showing NP-Card for trans-1-Propenyl methyl thiosulfinate (NP0046226)

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Record Information
Version2.0
Created at2022-03-17 19:54:37 UTC
Updated at2022-03-17 19:54:37 UTC
NP-MRD IDNP0046226
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-1-Propenyl methyl thiosulfinate
Description trans-1-Propenyl methyl thiosulfinate is found in Allium ascalonicum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046226 (trans-1-Propenyl methyl thiosulfinate)


  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
    0.9821    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.2223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0046226 (trans-1-Propenyl methyl thiosulfinate)

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3D SDF for NP0046226 (trans-1-Propenyl methyl thiosulfinate)

  Mrv0541 02241212372D          

  7  6  0  0  0  0            999 V2000
    0.9821    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -0.2223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\SS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
FCQZRAVPZFRUNA-ONEGZZNKSA-N

> <FORMULA>
C4H8OS2

> <MOLECULAR_WEIGHT>
136.236

> <EXACT_MASS>
136.001656258

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.565372847256024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(methanesulfinylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3072000000000004

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.686599608540178

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.0937

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(methanesulfinylsulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046226 (trans-1-Propenyl methyl thiosulfinate)
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PDB for NP0046226 (trans-1-Propenyl methyl thiosulfinate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.833   0.321   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.583  -0.415   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -0.781   0.386   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -2.185  -0.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.398   0.452   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.583  -1.955   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.763  -0.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0046226 (trans-1-Propenyl methyl thiosulfinate)
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SMILES for NP0046226 (trans-1-Propenyl methyl thiosulfinate)
C\C=C\SS(C)=O
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INCHI for NP0046226 (trans-1-Propenyl methyl thiosulfinate)
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+
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Synonyms
ValueSource
trans-1-Propenyl methyl thiosulfinic acidGenerator
trans-1-Propenyl methyl thiosulphinateGenerator
trans-1-Propenyl methyl thiosulphinic acidGenerator
Chemical FormulaC4H8OS2
Average Mass136.2360 Da
Monoisotopic Mass136.00166 Da
IUPAC Name(1E)-1-(methanesulfinylsulfanyl)prop-1-ene
Traditional Name(1E)-1-(methanesulfinylsulfanyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
C\C=C\SS(C)=O
InChI Identifier
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+
InChI KeyFCQZRAVPZFRUNA-ONEGZZNKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium ascalonicumLOTUS Database
Allium sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiosulfinic acid esters  
Sub ClassNot Available
Direct ParentThiosulfinic acid esters  
Alternative Parents
Substituents
  • Thiosulfinic acid ester
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.74ALOGPS
logP1.31ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.09 m³·mol⁻¹ChemAxon
Polarizability13.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003724  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10129986  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available