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Showing NP-Card for 1-(methanesulfinylsulfanyl)butane (NP0320186)

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Record Information
Version2.0
Created at2022-09-11 21:42:01 UTC
Updated at2022-09-11 21:42:01 UTC
NP-MRD IDNP0320186
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(methanesulfinylsulfanyl)butane
Description1-(Methanesulfinylsulfanyl)butane 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). 1-(methanesulfinylsulfanyl)butane is found in Allium siculum. 1-(Methanesulfinylsulfanyl)butane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0320186 (1-(methanesulfinylsulfanyl)butane)


  Mrv1533004241518052D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0320186 (1-(methanesulfinylsulfanyl)butane)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.0318    0.8450    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.2604    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -0.2504   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -1.3657    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.3213   -1.0713 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    0.3588   -0.9900 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.8084    0.3581    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.6721   -1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.3644   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    1.5746    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580    0.4554    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.1074    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -1.2652    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.7415   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -0.4284   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.3372    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.1062    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -0.4855    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.2299   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    1.3279    0.8201 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
  6  5  1  1
  6  7  1  0
  6  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
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for NP0320186 (1-(methanesulfinylsulfanyl)butane)


  Mrv1533004241518052D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCSS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3

> <INCHI_KEY>
CNIVRPRPTZFKJH-UHFFFAOYSA-N

> <FORMULA>
C5H12OS2

> <MOLECULAR_WEIGHT>
152.27

> <EXACT_MASS>
152.032957354

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.623348727103405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methanesulfinylsulfanyl)butane

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.6232000000000004

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.586047082764898

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.56380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methanesulfinylsulfanyl)butane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0320186 (1-(methanesulfinylsulfanyl)butane)

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PDB for NP0320186 (1-(methanesulfinylsulfanyl)butane)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0320186 (1-(methanesulfinylsulfanyl)butane)
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SMILES for NP0320186 (1-(methanesulfinylsulfanyl)butane)
CCCCSS(C)=O
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INCHI for NP0320186 (1-(methanesulfinylsulfanyl)butane)
InChI=1S/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1-(Methanesulphinylsulphanyl)butaneGenerator
S-N-Butyl methanethiosulfinateChEMBL
S-N-Butyl methanethiosulfinic acidGenerator
S-N-Butyl methanethiosulphinateGenerator
S-N-Butyl methanethiosulphinic acidGenerator
Methyl(butylthio) sulphoxideGenerator
Chemical FormulaC5H12OS2
Average Mass152.2700 Da
Monoisotopic Mass152.03296 Da
IUPAC Name1-(methanesulfinylsulfanyl)butane
Traditional Name1-(methanesulfinylsulfanyl)butane
CAS Registry NumberNot Available
SMILES
CCCCSS(C)=O
InChI Identifier
InChI=1S/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3
InChI KeyCNIVRPRPTZFKJH-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 siculumLOTUS Database
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
logP1.09ALOGPS
logP1.62ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.56 m³·mol⁻¹ChemAxon
Polarizability16.62 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 Compound11073618  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]