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Showing NP-Card for 3-Methyl-1,2,4-trithiane (NP0336859)

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Record Information
Version2.0
Created at2024-09-11 08:10:06 UTC
Updated at2024-09-11 08:10:06 UTC
NP-MRD IDNP0336859
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-1,2,4-trithiane
Description3-Methyl-1,2,4-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. Based on a literature review very few articles have been published on 3-Methyl-1,2,4-trithiane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336859 (3-Methyl-1,2,4-trithiane)


  Mrv2104 05262310422D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  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 NP0336859 (3-Methyl-1,2,4-trithiane)

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3D SDF for NP0336859 (3-Methyl-1,2,4-trithiane)

  Mrv2104 05262310422D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  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>
NP0336859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1SCCSS1

> <INCHI_IDENTIFIER>
InChI=1/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3

> <INCHI_KEY>
UXPUEXDAOSQIQS-UHFFFAOYNA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.29

> <EXACT_MASS>
151.97881378

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.470795422395256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1,2,4-trithiane

> <JCHEM_LOGP>
1.6165206570000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
42.2239

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1,2,4-trithiane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336859 (3-Methyl-1,2,4-trithiane)
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PDB for NP0336859 (3-Methyl-1,2,4-trithiane)
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5    7                                                  
CONECT    5    2    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 NP0336859 (3-Methyl-1,2,4-trithiane)
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SMILES for NP0336859 (3-Methyl-1,2,4-trithiane)
CC1SCCSS1
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INCHI for NP0336859 (3-Methyl-1,2,4-trithiane)
InChI=1/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC4H8S3
Average Mass152.2900 Da
Monoisotopic Mass151.97881 Da
IUPAC Name3-methyl-1,2,4-trithiane
Traditional Name3-methyl-1,2,4-trithiane
CAS Registry NumberNot Available
SMILES
CC1SCCSS1
InChI Identifier
InChI=1/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3
InChI KeyUXPUEXDAOSQIQS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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 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
logP1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.22 m³·mol⁻¹ChemAxon
Polarizability15.47 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available