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Showing NP-Card for 3,5-Dimethyl-1,2,4-trithiolane (NP0047259)

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Record Information
Version2.0
Created at2022-03-17 20:37:12 UTC
Updated at2022-03-17 20:37:12 UTC
NP-MRD IDNP0047259
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dimethyl-1,2,4-trithiolane
Description3,5-Dimethyl-1,2,4-trithiolane, also known as fema 3541, 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. 3,5-Dimethyl-1,2,4-trithiolane is possibly neutral. 3,5-Dimethyl-1,2,4-trithiolane is a beefy, meaty, and sulfurous tasting compound. Outside of the human body, 3,5-Dimethyl-1,2,4-trithiolane has been detected, but not quantified in, a few different foods, such as crustaceans, nuts, and potato. This could make 3,5-dimethyl-1,2,4-trithiolane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)


  Mrv0541 05061305572D          

  7  7  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)

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3D SDF for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)

  Mrv0541 05061305572D          

  7  7  0  0  0  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1SSC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3

> <INCHI_KEY>
HFRUNLRFNNTTPQ-UHFFFAOYSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.545444888489538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.030678283

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.7753

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)
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PDB for NP0047259 (3,5-Dimethyl-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       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    6                                                  
CONECT    4    2    5    7                                                  
CONECT    5    3    4                                                       
CONECT    6    3    7                                                       
CONECT    7    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)
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SMILES for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)
CC1SSC(C)S1
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INCHI for NP0047259 (3,5-Dimethyl-1,2,4-trithiolane)
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
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Synonyms
ValueSource
2,5-Dimethyl-1,3,4-trithiolaneHMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 1HMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 2HMDB
3,5-Dimethyl-1,2,4-trithiolanHMDB
3,5-Dimethyl-1,2,4-trithiolane, aHMDB
3,5-Dimethyl-1,2,4-trithiolane, bHMDB
FEMA 3541HMDB
Chemical FormulaC4H8S3
Average Mass152.3010 Da
Monoisotopic Mass151.97881 Da
IUPAC Name3,5-dimethyl-1,2,4-trithiolane
Traditional Name3,5-dimethyl-1,2,4-trithiolane
CAS Registry Number23654-92-4
SMILES
CC1SSC(C)S1
InChI Identifier
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
InChI KeyHFRUNLRFNNTTPQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
    • 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
logP1.97ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031470  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008043  
KNApSAcK IDNot Available
Chemspider ID29707  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32033  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available