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Showing NP-Card for 2-[(r)-benzylsulfanylsulfinyl]ethanol (NP0217754)

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Record Information
Version2.0
Created at2022-09-05 18:12:11 UTC
Updated at2022-09-05 18:12:12 UTC
NP-MRD IDNP0217754
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(r)-benzylsulfanylsulfinyl]ethanol
Description2-[(R)-(benzylsulfanyl)sulfinyl]ethan-1-ol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-[(r)-benzylsulfanylsulfinyl]ethanol is found in Petiveria alliacea. Based on a literature review very few articles have been published on 2-[(R)-(benzylsulfanyl)sulfinyl]ethan-1-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)


  Mrv1652309052220122D          

 13 13  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
Download

3D MOL for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.2988   -0.1914    1.7837 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9436   -1.2169    0.6143 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8937   -0.1877   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.4935    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    1.2717    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3245   -0.2444 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.5267   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.6157   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.7119   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    1.5783    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    1.0855    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.2379    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -1.0748   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.6139   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.7555   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777    1.1293   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -0.2991    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    2.1299    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -1.0365   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -2.3264   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    1.1138   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.6088    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    1.7924    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.6205    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -2.1154   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  1
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 18  1  0
  4 16  1  0
  4 17  1  0
  3 14  1  0
  3 15  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  CHG  2   1  -1   2   1
M  END
Download

3D SDF for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)


  Mrv1652309052220122D          

 13 13  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0217754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC[S@+]([O-])SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2S2/c10-6-7-13(11)12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t13-/m1/s1

> <INCHI_KEY>
JHSIPSLAQVGISO-CYBMUJFWSA-N

> <FORMULA>
C9H12O2S2

> <MOLECULAR_WEIGHT>
216.31

> <EXACT_MASS>
216.027871974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.777871740829987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-(benzylsulfanyl)sulfinyl]ethan-1-ol

> <JCHEM_LOGP>
0.4756183217907211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.163464847500315

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8992173854566055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840489926409213

> <JCHEM_POLAR_SURFACE_AREA>
43.29

> <JCHEM_REFRACTIVITY>
57.098500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(R)-benzylsulfanylsulfinyl]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)

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PDB for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O-1
HETATM    2  S   UNK     0       6.668  -6.930   0.000  0.00  0.00           S+1
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       8.002  -7.700   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   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                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)
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SMILES for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)
OCC[S@+]([O-])SCC1=CC=CC=C1
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INCHI for NP0217754 (2-[(r)-benzylsulfanylsulfinyl]ethanol)
InChI=1S/C9H12O2S2/c10-6-7-13(11)12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t13-/m1/s1
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View in JSmol
Synonyms
ValueSource
2-[(R)-(Benzylsulphanyl)sulphinyl]ethan-1-olGenerator
Chemical FormulaC9H12O2S2
Average Mass216.3100 Da
Monoisotopic Mass216.02787 Da
IUPAC Name2-[(R)-(benzylsulfanyl)sulfinyl]ethan-1-ol
Traditional Name2-[(R)-benzylsulfanylsulfinyl]ethanol
CAS Registry NumberNot Available
SMILES
OCC[S@+]([O-])SCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O2S2/c10-6-7-13(11)12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t13-/m1/s1
InChI KeyJHSIPSLAQVGISO-CYBMUJFWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Petiveria alliaceaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Thiosulfinic acid ester
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP0.48ChemAxon
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.1 m³·mol⁻¹ChemAxon
Polarizability22.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound163006694  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]