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Showing NP-Card for (4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol (NP0155310)

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Record Information
Version2.0
Created at2022-09-02 12:20:37 UTC
Updated at2022-09-02 12:20:37 UTC
NP-MRD IDNP0155310
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol
Description (4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol is found in Allium sativum.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)


  Mrv1652309022214202D          

  9  8  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    0.8250   -1.4289    0.0000 S   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
    1.2375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.0654   -1.5356    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.8091   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.4458   -0.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0096    0.2732    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.2714    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -0.6859    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.2643   -1.2805 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.8068    2.8179   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    1.4331   -2.7918 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -2.4338   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -1.2489    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -1.1460   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.1303    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.5844    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.4264    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -1.0899   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -1.5192    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.1130   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    3.1043    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3  7  1  0
  7  8  1  1
  7  9  2  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  5 15  1  0
  4 14  1  0
  3 13  1  1
  2 12  1  0
  1 10  1  0
  1 11  1  0
  8 19  1  0
M  END
Download

3D SDF for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)


  Mrv1652309022214202D          

  9  8  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    0.8250   -1.4289    0.0000 S   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
    1.2375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0155310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C/C(C=C)S(O)=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-3-5-6(4-2)9(7)8/h3-6H,2H2,1H3,(H,7,8)/b5-3-

> <INCHI_KEY>
HEGKUUKNLLCDMZ-HYXAFXHYSA-N

> <FORMULA>
C6H10OS2

> <MOLECULAR_WEIGHT>
162.27

> <EXACT_MASS>
162.01730729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73287510740105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4Z)-hexa-1,4-dien-3-yl-lambda4-disulfanyl]ol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.1602000000000006

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7849169628412946

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.202999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-hexa-1,4-dien-3-yl-lambda4-disulfanylol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)

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PDB for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+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  S   UNK     0       1.540  -2.667   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.310  -4.001   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)
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SMILES for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)
C\C=C/C(C=C)S(O)=S
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INCHI for NP0155310 ((4z)-hexa-1,4-dien-3-yl-λ⁴-disulfanylol)
InChI=1S/C6H10OS2/c1-3-5-6(4-2)9(7)8/h3-6H,2H2,1H3,(H,7,8)/b5-3-
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H10OS2
Average Mass162.2700 Da
Monoisotopic Mass162.01731 Da
IUPAC Name[(4Z)-hexa-1,4-dien-3-yl-lambda4-disulfanyl]ol
Traditional Name(4Z)-hexa-1,4-dien-3-yl-lambda4-disulfanylol
CAS Registry NumberNot Available
SMILES
C\C=C/C(C=C)S(O)=S
InChI Identifier
InChI=1S/C6H10OS2/c1-3-5-6(4-2)9(7)8/h3-6H,2H2,1H3,(H,7,8)/b5-3-
InChI KeyHEGKUUKNLLCDMZ-HYXAFXHYSA-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
Allium sativumLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP2.43ALOGPS
logP2.16ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.2 m³·mol⁻¹ChemAxon
Polarizability16.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]