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Showing NP-Card for bis(sec-butyl)tetrasulfane (NP0239696)

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Record Information
Version2.0
Created at2022-09-06 23:20:51 UTC
Updated at2022-09-06 23:20:51 UTC
NP-MRD IDNP0239696
Secondary Accession NumbersNone
Natural Product Identification
Common Namebis(sec-butyl)tetrasulfane
DescriptionCHEMBL2030133 belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). bis(sec-butyl)tetrasulfane is found in Ferula assa-foetida. CHEMBL2030133 is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0239696 (bis(sec-butyl)tetrasulfane)


  Mrv1533004241502472D          

 12 11  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 S   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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0239696 (bis(sec-butyl)tetrasulfane)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.6782    1.5409    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.0746    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -0.4586   -0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3954   -1.9023   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.5666   -1.2027 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.1481    0.3671 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.4591   -0.2787 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.6079   -1.2542 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.3559    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7544    0.7078    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    0.1272   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.3041    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    2.1904    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    1.8830    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.7211   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    0.0067    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.4921    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -0.2989   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -1.9703   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -2.2941    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -2.5272   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.2999    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.3298    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.1440    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.3399    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   -0.5487   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.1285   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.3703    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -0.0323    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.3359    0.2807 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  6
  4 19  1  0
  4 20  1  0
  4 21  1  0
  9 22  1  1
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for NP0239696 (bis(sec-butyl)tetrasulfane)


  Mrv1533004241502472D          

 12 11  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 S   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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239696

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S4/c1-5-7(3)9-11-12-10-8(4)6-2/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
YIXRPTDEXMQJOQ-UHFFFAOYSA-N

> <FORMULA>
C8H18S4

> <MOLECULAR_WEIGHT>
242.47

> <EXACT_MASS>
242.029135276

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.432061701324763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.027566564

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.9304

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(sec-butyl)tetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0239696 (bis(sec-butyl)tetrasulfane)

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PDB for NP0239696 (bis(sec-butyl)tetrasulfane)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       8.264   4.771   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       9.597   4.001   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      10.931   4.771   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      12.265   4.001   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  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                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0239696 (bis(sec-butyl)tetrasulfane)
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SMILES for NP0239696 (bis(sec-butyl)tetrasulfane)
CCC(C)SSSSC(C)CC
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INCHI for NP0239696 (bis(sec-butyl)tetrasulfane)
InChI=1S/C8H18S4/c1-5-7(3)9-11-12-10-8(4)6-2/h7-8H,5-6H2,1-4H3
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View in JSmol
Synonyms
ValueSource
Di-sec-butyl pertetrasulphideGenerator
Chemical FormulaC8H18S4
Average Mass242.4700 Da
Monoisotopic Mass242.02914 Da
IUPAC Namebis(butan-2-yl)tetrasulfane
Traditional Namebis(sec-butyl)tetrasulfane
CAS Registry NumberNot Available
SMILES
CCC(C)SSSSC(C)CC
InChI Identifier
InChI=1S/C8H18S4/c1-5-7(3)9-11-12-10-8(4)6-2/h7-8H,5-6H2,1-4H3
InChI KeyYIXRPTDEXMQJOQ-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 sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfenyl compounds  
Sub ClassNot Available
Direct ParentSulfenyl compounds  
Alternative Parents
Substituents
  • 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
logP4.54ALOGPS
logP5.03ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.93 m³·mol⁻¹ChemAxon
Polarizability26.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 Compound12550513  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]