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Showing NP-Card for 3-Methyl-5-pentyl-1,2,4-trithiolane (NP0337900)

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Record Information
Version2.0
Created at2024-09-11 12:57:17 UTC
Updated at2024-09-11 12:57:18 UTC
NP-MRD IDNP0337900
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-5-pentyl-1,2,4-trithiolane
Description Based on a literature review very few articles have been published on 3-Methyl-5-pentyl-1,2,4-trithiolane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)


  Mrv2104 05262315292D          

 11 11  0  0  0  0            999 V2000
    2.0833    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.9681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)

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3D SDF for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)

  Mrv2104 05262315292D          

 11 11  0  0  0  0            999 V2000
    2.0833    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.9681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1SSC(C)S1

> <INCHI_IDENTIFIER>
InChI=1/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
MLOZURMZWJZSCN-UHFFFAOYNA-N

> <FORMULA>
C8H16S3

> <MOLECULAR_WEIGHT>
208.4

> <EXACT_MASS>
208.041414037

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.030279882290586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-pentyl-1,2,4-trithiolane

> <JCHEM_LOGP>
4.001257406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
60.04709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-pentyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)
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PDB for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.889   0.563   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.350   0.563   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.873  -0.902   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       3.117  -1.807   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       4.358  -0.902   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       4.797   1.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.539  -1.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.795  -0.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.129  -1.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.463  -0.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.797  -1.671   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    1                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)
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SMILES for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)
CCCCCC1SSC(C)S1
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INCHI for NP0337900 (3-Methyl-5-pentyl-1,2,4-trithiolane)
InChI=1/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
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SynonymsNot Available
Chemical FormulaC8H16S3
Average Mass208.4000 Da
Monoisotopic Mass208.04141 Da
IUPAC Name3-methyl-5-pentyl-1,2,4-trithiolane
Traditional Name3-methyl-5-pentyl-1,2,4-trithiolane
CAS Registry NumberNot Available
SMILES
CCCCCC1SSC(C)S1
InChI Identifier
InChI=1/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
InChI KeyMLOZURMZWJZSCN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.05 m³·mol⁻¹ChemAxon
Polarizability24.03 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References