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Showing NP-Card for bis(sec-butyl)trisulfane (NP0158625)

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Record Information
Version2.0
Created at2022-09-02 16:14:51 UTC
Updated at2022-09-02 16:14:51 UTC
NP-MRD IDNP0158625
Secondary Accession NumbersNone
Natural Product Identification
Common Namebis(sec-butyl)trisulfane
DescriptionDi-2-butyltrisulfid belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). bis(sec-butyl)trisulfane is found in Ferula assa-foetida. Di-2-butyltrisulfid is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0158625 (bis(sec-butyl)trisulfane)


  Mrv0541 04121512152D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  3  4  1  0  0  0  0
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0158625 (bis(sec-butyl)trisulfane)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2777    1.8537   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.4624   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.5605    0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6540   -1.8865    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -0.7184   -0.7673 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.1361   -0.7946 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    1.0182    0.6769 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.3766   -0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3671   -1.0395   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    0.6074    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935    0.0724    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.8736    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    2.5664    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.9919   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.1456   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194    0.4333    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -0.2904    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.6849    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.1214   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -2.6979    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.9841   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -1.5069   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.6343    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.0883   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.1381    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.7127    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    0.2702   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -1.0140    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    0.6005    0.5079 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  1
  4 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  6
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0158625 (bis(sec-butyl)trisulfane)


  Mrv0541 04121512152D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  3  4  1  0  0  0  0
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)SSSC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S3/c1-5-7(3)9-11-10-8(4)6-2/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
YAETXXWTDMZIHP-UHFFFAOYSA-N

> <FORMULA>
C8H18S3

> <MOLECULAR_WEIGHT>
210.41

> <EXACT_MASS>
210.057064102

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.130106678819946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(butan-2-yl)trisulfane

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.4331680203333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
60.174600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(sec-butyl)trisulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0158625 (bis(sec-butyl)trisulfane)

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PDB for NP0158625 (bis(sec-butyl)trisulfane)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       9.597   4.001   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      10.931   4.771   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      12.265   4.001   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0158625 (bis(sec-butyl)trisulfane)
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SMILES for NP0158625 (bis(sec-butyl)trisulfane)
CCC(C)SSSC(C)CC
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INCHI for NP0158625 (bis(sec-butyl)trisulfane)
InChI=1S/C8H18S3/c1-5-7(3)9-11-10-8(4)6-2/h7-8H,5-6H2,1-4H3
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View in JSmol
Synonyms
ValueSource
Di-2-butyltrisulphidGenerator
Chemical FormulaC8H18S3
Average Mass210.4100 Da
Monoisotopic Mass210.05706 Da
IUPAC Namebis(butan-2-yl)trisulfane
Traditional Namebis(sec-butyl)trisulfane
CAS Registry NumberNot Available
SMILES
CCC(C)SSSC(C)CC
InChI Identifier
InChI=1S/C8H18S3/c1-5-7(3)9-11-10-8(4)6-2/h7-8H,5-6H2,1-4H3
InChI KeyYAETXXWTDMZIHP-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
Ferula assa-foetidaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic trisulfides  
Sub ClassNot Available
Direct ParentOrganic trisulfides  
Alternative Parents
Substituents
  • Organic trisulfide
    • 

  • Sulfenyl compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP5.13ALOGPS
logP4.43ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.17 m³·mol⁻¹ChemAxon
Polarizability24.13 ųChemAxon
Number of Rings0ChemAxon
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 Compound12550512  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]