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Showing NP-Card for (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane (NP0047377)

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Record Information
Version2.0
Created at2022-03-17 20:39:12 UTC
Updated at2022-03-17 20:39:12 UTC
NP-MRD IDNP0047377
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)


  Mrv0541 02241221442D          

  9  9  0  0  0  0            999 V2000
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7247    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

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3D SDF for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)

  Mrv0541 02241221442D          

  9  9  0  0  0  0            999 V2000
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7247    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1SSC(CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
WQXXXHMEBYGSBG-UHFFFAOYSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69509430626558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.3044245389999998

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)
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PDB for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       0.052   2.812   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       1.298   1.907   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.822   0.443   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      -0.718   0.443   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -1.194   1.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.762   2.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.907   1.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.659   2.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.803   1.353   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    8                                                  
CONECT    6    2    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)
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SMILES for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)
CCC1SSC(CC)S1
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INCHI for NP0047377 ((+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane)
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC6H12S3
Average Mass180.3540 Da
Monoisotopic Mass180.01011 Da
IUPAC Name3,5-diethyl-1,2,4-trithiolane
Traditional Name3,5-diethyl-1,2,4-trithiolane
CAS Registry Number54644-28-9
SMILES
CCC1SSC(CC)S1
InChI Identifier
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
InChI KeyWQXXXHMEBYGSBG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium sativumFooDB
Allium schoenoprasumFooDB
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
logP3.34ALOGPS
logP3.3ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.71 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009282  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520895  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available