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Showing NP-Card for 1,2,4-Trithiolane (NP0049405)

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Record Information
Version2.0
Created at2022-03-17 21:12:01 UTC
Updated at2022-03-17 21:12:01 UTC
NP-MRD IDNP0049405
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,4-Trithiolane
Description1,2,4-Trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. 1,2,4-Trithiolane is possibly neutral. Outside of the human body, 1,2,4-Trithiolane has been detected, but not quantified in, green vegetables and mushrooms. This could make 1,2,4-trithiolane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049405 (1,2,4-Trithiolane)


  Mrv0541 05061311092D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for NP0049405 (1,2,4-Trithiolane)

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3D SDF for NP0049405 (1,2,4-Trithiolane)

  Mrv0541 05061311092D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1SCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2

> <INCHI_KEY>
QHGFEUAAQKJXDI-UHFFFAOYSA-N

> <FORMULA>
C2H4S3

> <MOLECULAR_WEIGHT>
124.248

> <EXACT_MASS>
123.947512198

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.614994992193878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trithiolane

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.469851058333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.3331

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049405 (1,2,4-Trithiolane)
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PDB for NP0049405 (1,2,4-Trithiolane)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2                                                       
CONECT    4    1    5                                                       
CONECT    5    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END

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3D PDB for NP0049405 (1,2,4-Trithiolane)
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SMILES for NP0049405 (1,2,4-Trithiolane)
C1SCSS1
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INCHI for NP0049405 (1,2,4-Trithiolane)
InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2
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View in JSmol
Synonyms
ValueSource
1,2,4-TrithiacyclopentaneHMDB
Chemical FormulaC2H4S3
Average Mass124.2480 Da
Monoisotopic Mass123.94751 Da
IUPAC Name1,2,4-trithiolane
Traditional Name1,2,4-trithiolane
CAS Registry Number289-16-7
SMILES
C1SCSS1
InChI Identifier
InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2
InChI KeyQHGFEUAAQKJXDI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTrithiolanes  
Sub ClassNot Available
Direct ParentTrithiolanes  
Alternative Parents
Substituents
  • Trithiolane
    • 

  • Organic disulfide
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • 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
logP0.72ALOGPS
logP1.47ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.33 m³·mol⁻¹ChemAxon
Polarizability11.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039433  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019028  
KNApSAcK IDNot Available
Chemspider ID8901  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9258  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available