Np mrd loader

Showing NP-Card for 1,2,4-trithiane (NP0251041)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 14:05:54 UTC
Updated at2022-09-07 14:05:55 UTC
NP-MRD IDNP0251041
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,4-trithiane
Description1,2,4-Trithiane belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. 1,2,4-trithiane is found in Humulus lupulus. 1,2,4-Trithiane is possibly neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0251041 (1,2,4-trithiane)


  Mrv1533004181502082D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for NP0251041 (1,2,4-trithiane)

     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.9231   -0.7357   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.6302    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.9319    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    1.3182   -0.6887 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.2568    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.0200    0.8671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.9134   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.5052    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.6083    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    0.8406   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.0289    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -0.9270   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
M  END
Download

3D SDF for NP0251041 (1,2,4-trithiane)


  Mrv1533004181502082D          

  6  6  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CSSCS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2

> <INCHI_KEY>
CKNHWDCFHMOKLL-UHFFFAOYSA-N

> <FORMULA>
C3H6S3

> <MOLECULAR_WEIGHT>
138.26

> <EXACT_MASS>
137.963163715

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.436132775696267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trithiane

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.3361070446666665

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.5028

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trithiane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0251041 (1,2,4-trithiane)

Download
PDB for NP0251041 (1,2,4-trithiane)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.667  -0.000   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

Download
3D PDB for NP0251041 (1,2,4-trithiane)
Download
SMILES for NP0251041 (1,2,4-trithiane)
C1CSSCS1
Download
INCHI for NP0251041 (1,2,4-trithiane)
InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2
Download
View in JSmol
Synonyms
ValueSource
1,2,4-TrithiacyclohexaneChEBI
Chemical FormulaC3H6S3
Average Mass138.2600 Da
Monoisotopic Mass137.96316 Da
IUPAC Name1,2,4-trithiane
Traditional Name1,2,4-trithiane
CAS Registry NumberNot Available
SMILES
C1CSSCS1
InChI Identifier
InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2
InChI KeyCKNHWDCFHMOKLL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Humulus lupulusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTrithianes  
Sub ClassNot Available
Direct ParentTrithianes  
Alternative Parents
Substituents
  • Trithiane
    • 

  • Organic disulfide
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP1.03ALOGPS
logP1.34ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.5 m³·mol⁻¹ChemAxon
Polarizability13.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound14243801  
PDB IDNot Available
ChEBI ID39197  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]