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Showing NP-Card for [(propane-1-sulfinyl)sulfanyl]methane (NP0161524)

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Record Information
Version1.0
Created at2022-09-02 19:43:06 UTC
Updated at2022-09-02 19:43:06 UTC
NP-MRD IDNP0161524
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(propane-1-sulfinyl)sulfanyl]methane
Description1-Propanesulfinothioic acid, S-methyl ester 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). [(propane-1-sulfinyl)sulfanyl]methane is found in Allium fistulosum. It was first documented in 2021 (PMID: 35126405). Based on a literature review a significant number of articles have been published on 1-Propanesulfinothioic acid, S-methyl ester (PMID: 35243097) (PMID: 36015731) (PMID: 35867422) (PMID: 35382736).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)


  Mrv1652309022221432D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
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3D MOL for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.8232    0.5744   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.1972   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    0.1573   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.6922   -1.3485 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.7556   -2.3374   -1.2242 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6798    0.1342   -1.2923 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.0469    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    1.1485   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -0.1109    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.2560    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -1.2886   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.0921   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    1.2498   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.0122    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -0.7911    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.0786    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    1.0331    0.4749 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  1
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  CHG  2   4   1   5  -1
M  END
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3D SDF for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)


  Mrv1652309022221432D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
NP0161524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[S+]([O-])SC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10OS2/c1-3-4-7(5)6-2/h3-4H2,1-2H3

> <INCHI_KEY>
AKXGOGUBALGGDL-UHFFFAOYSA-N

> <FORMULA>
C4H10OS2

> <MOLECULAR_WEIGHT>
138.24

> <EXACT_MASS>
138.01730729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.868866320931689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(propane-1-sulfinyl)sulfanyl]methane

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.1360584184573877

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.944525426444905

> <JCHEM_PKA_STRONGEST_BASIC>
-5.884864578472997

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
35.9076

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(propane-1-sulfinyl)sulfanyl]methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)

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PDB for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   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  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+1
HETATM    5  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O-1
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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 NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)
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SMILES for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)
CCC[S+]([O-])SC
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INCHI for NP0161524 ([(propane-1-sulfinyl)sulfanyl]methane)
InChI=1S/C4H10OS2/c1-3-4-7(5)6-2/h3-4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1-Propanesulfinothioate, S-methyl esterGenerator
1-Propanesulphinothioate, S-methyl esterGenerator
1-Propanesulphinothioic acid, S-methyl esterGenerator
Chemical FormulaC4H10OS2
Average Mass138.2400 Da
Monoisotopic Mass138.01731 Da
IUPAC Name[(propane-1-sulfinyl)sulfanyl]methane
Traditional Name[(propane-1-sulfinyl)sulfanyl]methane
CAS Registry NumberNot Available
SMILES
CCC[S+]([O-])SC
InChI Identifier
InChI=1S/C4H10OS2/c1-3-4-7(5)6-2/h3-4H2,1-2H3
InChI KeyAKXGOGUBALGGDL-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 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
logP0.25ALOGPS
logP0.14ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)7.94ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.91 m³·mol⁻¹ChemAxon
Polarizability14.87 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 ID14848626  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20209223  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gomez K, Quenguan F, Aristizabal D, Escobar G, Quinones W, Garcia-Beltran O, Durango D: Elicitation of isoflavonoids in Colombian edible legume plants with jasmonates and structurally related compounds. Heliyon. 2022 Feb 19;8(2):e08979. doi: 10.1016/j.heliyon.2022.e08979. eCollection 2022 Feb. [PubMed:35243097  ] 
  2. Pantazi XE, Lagopodi AL, Tamouridou AA, Kamou NN, Giannakis I, Lagiotis G, Stavridou E, Madesis P, Tziotzios G, Dolaptsis K, Moshou D: Diagnosis of Induced Resistance State in Tomato Using Artificial Neural Network Models Based on Supervised Self-Organizing Maps and Fluorescence Kinetics. Sensors (Basel). 2022 Aug 10;22(16):5970. doi: 10.3390/s22165970. [PubMed:36015731  ] 
  3. Lopez-Villamor A, Nunes da Silva M, Vasconcelos MW: Evaluation of plant elicitation with methyl-jasmonate, salicylic acid and benzo (1,2,3)-thiadiazole-7-carbothioic acid-S-methyl ester for the sustainable management of the pine wilt disease. Tree Physiol. 2022 Dec 12;42(12):2596-2613. doi: 10.1093/treephys/tpac088. [PubMed:35867422  ] 
  4. Jiang H, Li X, Ma L, Ren Y, Bi Y, Prusky D: Transcriptome sequencing and differential expression analysis of natural and BTH-treated wound healing in potato tubers (Solanum tuberosum L.). BMC Genomics. 2022 Apr 5;23(1):263. doi: 10.1186/s12864-022-08480-1. [PubMed:35382736  ] 
  5. Xie J, Yang F, Xu X, Peng Y, Ji H: Salicylic Acid, Jasmonate, and Ethylene Contribute to Rice Defense Against White Tip Nematodes Aphelenchoides besseyi. Front Plant Sci. 2022 Jan 20;12:755802. doi: 10.3389/fpls.2021.755802.  eCollection 2021. [PubMed:35126405  ] 
  6. LOTUS database [Link]