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Showing NP-Card for 3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane (NP0326065)

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Record Information
Version2.0
Created at2022-09-12 07:18:00 UTC
Updated at2022-09-12 07:18:00 UTC
NP-MRD IDNP0326065
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane
Description3-(2-Methylpropyl)-5-(propan-2-yl)-1,2,4-trithiolane 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. 3-(2-Methylpropyl)-5-(propan-2-yl)-1,2,4-trithiolane is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)


  Mrv1533004251506342D          

 12 12  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.1707   -0.8174    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.1431   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.4374    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.4858   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.3431   -1.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5467    1.9417   -0.2711 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.9822   -0.0103 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.1983    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3314   -0.0990   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.5872   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    0.5439    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.5452   -1.0903 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -0.2338    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -1.4492    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.4931   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.3785   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.3587    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    1.5141    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    2.3035   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.4557   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -0.6414    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.5190   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.1781    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431    0.2468   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -2.1123   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -1.9327   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -1.9745    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    1.6550    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.2362    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.2039    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 12  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  6
  8 23  1  1
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)


  Mrv1533004251506342D          

 12 12  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1SSC(S1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18S3/c1-6(2)5-8-10-9(7(3)4)12-11-8/h6-9H,5H2,1-4H3

> <INCHI_KEY>
DPWFUUNELWJEHQ-UHFFFAOYSA-N

> <FORMULA>
C9H18S3

> <MOLECULAR_WEIGHT>
222.42

> <EXACT_MASS>
222.057064102

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.715567429176218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methylpropyl)-5-(propan-2-yl)-1,2,4-trithiolane

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.515335859666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.2789

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)

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PDB for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)
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SMILES for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)
CC(C)CC1SSC(S1)C(C)C
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INCHI for NP0326065 (3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane)
InChI=1S/C9H18S3/c1-6(2)5-8-10-9(7(3)4)12-11-8/h6-9H,5H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H18S3
Average Mass222.4200 Da
Monoisotopic Mass222.05706 Da
IUPAC Name3-(2-methylpropyl)-5-(propan-2-yl)-1,2,4-trithiolane
Traditional Name3-isopropyl-5-(2-methylpropyl)-1,2,4-trithiolane
CAS Registry NumberNot Available
SMILES
CC(C)CC1SSC(S1)C(C)C
InChI Identifier
InChI=1S/C9H18S3/c1-6(2)5-8-10-9(7(3)4)12-11-8/h6-9H,5H2,1-4H3
InChI KeyDPWFUUNELWJEHQ-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 OriginNot Available
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
logP3.98ALOGPS
logP4.52ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.28 m³·mol⁻¹ChemAxon
Polarizability25.72 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 Compound21773711  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]