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Showing NP-Card for 1,2,3,4-tetrathiane (NP0155290)

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Record Information
Version2.0
Created at2022-09-02 12:19:17 UTC
Updated at2022-09-02 12:19:18 UTC
NP-MRD IDNP0155290
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,3,4-tetrathiane
DescriptionTetrathiane belongs to the class of organic compounds known as tetrathianes. These are organic compounds containing a tetrathiane ring, which is a six-member saturated aliphatic ring made up of four sulfur atoms and two carbon atoms. 1,2,3,4-tetrathiane is found in Lentinula edodes. 1,2,3,4-tetrathiane was first documented in 2019 (PMID: 31679303). Based on a literature review a small amount of articles have been published on tetrathiane (PMID: 34946729) (PMID: 34829715) (PMID: 32640536) (PMID: 32196328).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0155290 (1,2,3,4-tetrathiane)


  Mrv1652309022214192D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   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
    0.0000    0.8250    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  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for NP0155290 (1,2,3,4-tetrathiane)

     RDKit          3D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.2055   -0.8476   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586    0.2410    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    1.8731    0.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.7075   -0.6340 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    0.1748    0.5511 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -1.2738    0.8893 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -0.4212   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.7198   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.0005    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.2656   -0.3188 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  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
Download

3D SDF for NP0155290 (1,2,3,4-tetrathiane)


  Mrv1652309022214192D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   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
    0.0000    0.8250    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  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CSSSS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4S4/c1-2-4-6-5-3-1/h1-2H2

> <INCHI_KEY>
AILGMPPHXLHASV-UHFFFAOYSA-N

> <FORMULA>
C2H4S4

> <MOLECULAR_WEIGHT>
156.29

> <EXACT_MASS>
155.919584825

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
13.959029796685204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrathiane

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.8584764086666665

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.855000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrathiane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0155290 (1,2,3,4-tetrathiane)

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PDB for NP0155290 (1,2,3,4-tetrathiane)
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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.667  -0.000   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0155290 (1,2,3,4-tetrathiane)
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SMILES for NP0155290 (1,2,3,4-tetrathiane)
C1CSSSS1
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INCHI for NP0155290 (1,2,3,4-tetrathiane)
InChI=1S/C2H4S4/c1-2-4-6-5-3-1/h1-2H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC2H4S4
Average Mass156.2900 Da
Monoisotopic Mass155.91958 Da
IUPAC Name1,2,3,4-tetrathiane
Traditional Name1,2,3,4-tetrathiane
CAS Registry NumberNot Available
SMILES
C1CSSSS1
InChI Identifier
InChI=1S/C2H4S4/c1-2-4-6-5-3-1/h1-2H2
InChI KeyAILGMPPHXLHASV-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
Lentinus edodesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrathianes. These are organic compounds containing a tetrathiane ring, which is a six-member saturated aliphatic ring made up of four sulfur atoms and two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrathianes  
Sub ClassNot Available
Direct ParentTetrathianes  
Alternative Parents
Substituents
  • 1,2,3,4-tetrathiane
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.3ALOGPS
logP1.86ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.86 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings1ChemAxon
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 IDC00050736  
Chemspider ID515960  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound593529  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Costa LMAS, Sousa MAC, Souza TP, Duarte WF, Zied DC, Rinker DL, Souza Dias E: HS-SPME/GC-MS Assisted Analysis of Volatile Constituents in Different Strains of Shiitake Culinary- Medicinal Mushroom, Lentinus edodes (Agaricomycetes). Int J Med Mushrooms. 2019;21(7):693-702. doi: 10.1615/IntJMedMushrooms.2019031167. [PubMed:31679303  ] 
  2. Liu B, Xu S, Dong Z, Liu Y, Wei X, Shao D: Characterization of Key Odorants in Scallion Pancake and Investigation on Their Changes during Storage. Molecules. 2021 Dec 17;26(24):7647. doi: 10.3390/molecules26247647. [PubMed:34946729  ] 
  3. Herrera-Calderon O, Chacaltana-Ramos LJ, Huayanca-Gutierrez IC, Algarni MA, Alqarni M, Batiha GE: Chemical Constituents, In Vitro Antioxidant Activity and In Silico Study on NADPH Oxidase of Allium sativum L. (Garlic) Essential Oil. Antioxidants (Basel). 2021 Nov 20;10(11):1844. doi: 10.3390/antiox10111844. [PubMed:34829715  ] 
  4. Cantrell MS, Seale JT, Arispe SA, McDougal OM: Determination of Organosulfides from Onion Oil. Foods. 2020 Jul 6;9(7):884. doi: 10.3390/foods9070884. [PubMed:32640536  ] 
  5. Schmidberger PC, Schieberle P: Changes in the Key Aroma Compounds of Raw Shiitake Mushrooms (Lentinula edodes) Induced by Pan-Frying As Well As by Rehydration of Dry Mushrooms. J Agric Food Chem. 2020 Apr 15;68(15):4493-4506. doi: 10.1021/acs.jafc.0c01101.  Epub 2020 Apr 1. [PubMed:32196328  ] 
  6. LOTUS database [Link]