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Showing NP-Card for thiosulfinate (NP0339951)

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Record Information
Version2.0
Created at2024-09-12 00:24:59 UTC
Updated at2024-09-12 00:24:59 UTC
NP-MRD IDNP0339951
Secondary Accession NumbersNone
Natural Product Identification
Common Namethiosulfinate
DescriptionThiosulfinate is also known as thiosulfinic acid. thiosulfinate was first documented in 2024 (PMID: 39041585). Based on a literature review a small amount of articles have been published on thiosulfinate (PMID: 38956680) (PMID: 38810088) (PMID: 38757239) (PMID: 38489400).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339951 (thiosulfinate)


  Mrv2104 05272302572D          

  9  8  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  7  8  1  4  0  0  0
  5  9  2  0  0  0  0
M  END
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3D MOL for NP0339951 (thiosulfinate)

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3D SDF for NP0339951 (thiosulfinate)

  Mrv2104 05272302572D          

  9  8  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  7  8  1  4  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CSS(=O)C=CC

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

> <INCHI_KEY>
GYJUUWJKEUIYPF-UHFFFAOYNA-N

> <FORMULA>
C6H10OS2

> <MOLECULAR_WEIGHT>
162.27

> <EXACT_MASS>
162.01730729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.8348118314711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(prop-1-ene-1-sulfinyl)sulfanyl]prop-1-ene

> <JCHEM_LOGP>
2.5178000000000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.646651286566155

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.3038

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(prop-1-ene-1-sulfinyl)sulfanyl]prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0339951 (thiosulfinate)
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PDB for NP0339951 (thiosulfinate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.850   1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0339951 (thiosulfinate)
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SMILES for NP0339951 (thiosulfinate)
CC=CSS(=O)C=CC
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INCHI for NP0339951 (thiosulfinate)
InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3
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View in JSmol
Synonyms
ValueSource
Thiosulfinic acidGenerator
ThiosulphinateGenerator
Thiosulphinic acidGenerator
Chemical FormulaC6H10OS2
Average Mass162.2700 Da
Monoisotopic Mass162.01731 Da
IUPAC Name1-[(prop-1-ene-1-sulfinyl)sulfanyl]prop-1-ene
Traditional Name1-[(prop-1-ene-1-sulfinyl)sulfanyl]prop-1-ene
CAS Registry NumberNot Available
SMILES
CC=CSS(=O)C=CC
InChI Identifier
InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-6H,1-2H3
InChI KeyGYJUUWJKEUIYPF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP2.52ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.3 m³·mol⁻¹ChemAxon
Polarizability16.83 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 LinkThiosulfinate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tomonaga S, Shimokawa I, Nuno T, Ishimaru H, Isobe T, Ohshima E, Kitagaki S: One-Pot Synthesis of Glutathione Trisulfide from Oxidized Glutathione. J Org Chem. 2024 Aug 2;89(15):10946-10952. doi: 10.1021/acs.joc.4c01306. Epub  2024 Jul 23. [PubMed:39041585  ] 
  2. Gao Y, Wang B, Qin G, Liang S, Yin J, Jiang H, Liu M, Li X: Therapeutic potentials of allicin in cardiovascular disease: advances and future directions. Chin Med. 2024 Jul 2;19(1):93. doi: 10.1186/s13020-024-00936-8. [PubMed:38956680  ] 
  3. Liu Y, Li Y, Peng Y, Feng L, Wang W, Li C, Zhang Y, Wang R, Li C, Ma C, Yang C: Identification and Characterization of Bacterial Alliinase: Resource and Substrate Stereospecificity. J Agric Food Chem. 2024 Jun 12;72(23):13228-13239. doi: 10.1021/acs.jafc.4c02404.  Epub 2024 May 29. [PubMed:38810088  ] 
  4. Sorlozano-Puerto A, Cerezo-Collado L, Roca-Lagrilliere E, Banos-Arjona A, Gutierrez-Fernandez J: Activity of propyl-propane-thiosulfinate and propyl-propane-thiosulfonate against carbapenem-resistant Gram-negative bacteria. APMIS. 2024 Aug;132(8):581-593. doi: 10.1111/apm.13420. Epub 2024 May 16. [PubMed:38757239  ] 
  5. Paudel S, Zhao M, Stice SP, Dutta B, Kvitko BH: Thiosulfinate Tolerance Gene Clusters Are Common Features of Burkholderia Onion Pathogens. Mol Plant Microbe Interact. 2024 Jun;37(6):507-519. doi:  10.1094/MPMI-01-24-0005-R. Epub 2024 Jun 18. [PubMed:38489400  ]