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Showing NP-Card for 1-butyl-1-hydroxy-1λ⁶-disulfen-1-one (NP0273710)

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Record Information
Version2.0
Created at2022-09-08 20:50:27 UTC
Updated at2022-09-08 20:50:27 UTC
NP-MRD IDNP0273710
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-butyl-1-hydroxy-1λ⁶-disulfen-1-one
DescriptionButane-1-thiosulfonic acid, also known as butane-1-thiosulphonate, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. 1-butyl-1-hydroxy-1λ⁶-disulfen-1-one is found in Allium fistulosum. Based on a literature review very few articles have been published on Butane-1-thiosulfonic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)


  Mrv1652309082222502D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
Download

3D MOL for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.8049   -0.1016    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.0065   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -0.1080    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.0185   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.1031    0.2105 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.5059   -1.4251    0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0344   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.1064    1.4116 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.1706   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -1.1624    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.5323    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.9807   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -0.8306   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.6891    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -1.0962    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.7770   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    0.9961   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.8365   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  6
  5  6  2  0
  5  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
M  END
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3D SDF for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)


  Mrv1652309082222502D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0273710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCS(O)(=O)=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)

> <INCHI_KEY>
IOMUCOUHEXYPPR-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.24

> <EXACT_MASS>
154.01222191

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.49880013321145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl-1-hydroxy-1lambda6-disulfen-1-one

> <JCHEM_LOGP>
1.4055842476666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.519800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-1-hydroxy-1lambda6-disulfen-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)

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PDB for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)
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SMILES for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)
CCCCS(O)(=O)=S
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INCHI for NP0273710 (1-butyl-1-hydroxy-1λ⁶-disulfen-1-one)
InChI=1S/C4H10O2S2/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
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Synonyms
ValueSource
Butane-1-thiosulfonateGenerator
Butane-1-thiosulphonateGenerator
Butane-1-thiosulphonic acidGenerator
Chemical FormulaC4H10O2S2
Average Mass154.2400 Da
Monoisotopic Mass154.01222 Da
IUPAC Name1-butyl-1-hydroxy-1lambda6-disulfen-1-one
Traditional Name1-butyl-1-hydroxy-1lambda6-disulfen-1-one
CAS Registry NumberNot Available
SMILES
CCCCS(O)(=O)=S
InChI Identifier
InChI=1S/C4H10O2S2/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
InChI KeyIOMUCOUHEXYPPR-UHFFFAOYSA-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 fistulosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds  
Alternative Parents
Substituents
  • 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
logP1.41ChemAxon
pKa (Strongest Acidic)3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.52 m³·mol⁻¹ChemAxon
Polarizability15.5 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 ID15736259  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12728839  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]