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Showing NP-Card for cis-3,5-Diethyl-1,2,4-trithiolane (NP0047221)

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Record Information
Version2.0
Created at2022-03-17 20:36:36 UTC
Updated at2022-03-17 20:36:36 UTC
NP-MRD IDNP0047221
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-3,5-Diethyl-1,2,4-trithiolane
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047221 (cis-3,5-Diethyl-1,2,4-trithiolane)


  Mrv0541 02241220582D          

  9  9  0  0  1  0            999 V2000
    2.0929    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.0217    0.0000 C   0  0  2  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
   -0.6397    1.0217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4243    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for NP0047221 (cis-3,5-Diethyl-1,2,4-trithiolane)

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3D SDF for NP0047221 (cis-3,5-Diethyl-1,2,4-trithiolane)

  Mrv0541 02241220582D          

  9  9  0  0  1  0            999 V2000
    2.0929    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.0217    0.0000 C   0  0  2  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
   -0.6397    1.0217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4243    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1SS[C@@H](CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6+

> <INCHI_KEY>
WQXXXHMEBYGSBG-OLQVQODUSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.418130455296193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-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>
(3R,5S)-3,5-diethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047221 (cis-3,5-Diethyl-1,2,4-trithiolane)
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PDB for NP0047221 (cis-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  C   UNK     0       3.907   1.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.762   2.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.298   1.907   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.822   0.443   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      -0.718   0.443   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -1.194   1.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.659   2.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.803   1.353   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.052   2.812   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0047221 (cis-3,5-Diethyl-1,2,4-trithiolane)
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SMILES for NP0047221 (cis-3,5-Diethyl-1,2,4-trithiolane)
CC[C@H]1SS[C@@H](CC)S1
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INCHI for NP0047221 (cis-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/t5-,6+
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SynonymsNot Available
Chemical FormulaC6H12S3
Average Mass180.3540 Da
Monoisotopic Mass180.01011 Da
IUPAC Name(3R,5S)-3,5-diethyl-1,2,4-trithiolane
Traditional Name(3R,5S)-3,5-diethyl-1,2,4-trithiolane
CAS Registry Number38348-25-3
SMILES
CC[C@H]1SS[C@@H](CC)S1
InChI Identifier
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6+
InChI KeyWQXXXHMEBYGSBG-OLQVQODUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
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
Polarizability19.42 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 IDFDB007866  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6431294  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available