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Showing NP-Card for (+)-trans-3-Methylsulfinyl-2-propenol (NP0072484)

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Record Information
Version2.0
Created at2022-04-28 17:50:12 UTC
Updated at2022-04-28 17:50:12 UTC
NP-MRD IDNP0072484
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-trans-3-Methylsulfinyl-2-propenol
Description(2E)-3-[(S)-methanesulfinyl]prop-2-en-1-ol belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). (+)-trans-3-Methylsulfinyl-2-propenol is found in Clinacanthus siamensis . Based on a literature review very few articles have been published on (2E)-3-[(S)-methanesulfinyl]prop-2-en-1-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)


  Mrv1652304282219502D          

  7  6  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4576    0.5282    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -1.1710   -0.0655 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2682   -1.5312   -1.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.9547   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.1272    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.2724   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    0.4126    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    0.6033   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    0.6659    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.2737   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -1.7285   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.9184    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.6148   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.1424   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    0.0561    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)


  Mrv1652304282219502D          

  7  6  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@](=O)\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c1-7(6)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+/t7-/m0/s1

> <INCHI_KEY>
IGAOAQJXSUUNIL-XBBYQOBLSA-N

> <FORMULA>
C4H8O2S

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.024500672

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.987137479171881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(S)-methanesulfinyl]prop-2-en-1-ol

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.569653937

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.598718373683553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5369205833508124

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.875799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(S)-methanesulfinyl]prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)

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PDB for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)
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SMILES for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)
C[S@](=O)\C=C\CO
Download
INCHI for NP0072484 ((+)-trans-3-Methylsulfinyl-2-propenol)
InChI=1S/C4H8O2S/c1-7(6)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+/t7-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2E)-3-[(S)-Methanesulphinyl]prop-2-en-1-olGenerator
Chemical FormulaC4H8O2S
Average Mass120.1700 Da
Monoisotopic Mass120.02450 Da
IUPAC Name(2E)-3-[(S)-methanesulfinyl]prop-2-en-1-ol
Traditional Name(2E)-3-[(S)-methanesulfinyl]prop-2-en-1-ol
CAS Registry NumberNot Available
SMILES
C[S@](=O)\C=C\CO
InChI Identifier
InChI=1S/C4H8O2S/c1-7(6)4-2-3-5/h2,4-5H,3H2,1H3/b4-2+/t7-/m0/s1
InChI KeyIGAOAQJXSUUNIL-XBBYQOBLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clinacanthus siamensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP-0.96ALOGPS
logP-1.6ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)15.6ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.88 m³·mol⁻¹ChemAxon
Polarizability11.99 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 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 Compound163010143  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available