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Showing NP-Card for 1-[(3-methylbutyl)sulfanyl]but-2-ene (NP0319624)

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Record Information
Version2.0
Created at2022-09-11 20:45:23 UTC
Updated at2022-09-11 20:45:23 UTC
NP-MRD IDNP0319624
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(3-methylbutyl)sulfanyl]but-2-ene
Description1-[(3-Methylbutyl)sulfanyl]but-2-ene belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 1-[(3-methylbutyl)sulfanyl]but-2-ene is found in Mephitis mephitis. Based on a literature review very few articles have been published on 1-[(3-methylbutyl)sulfanyl]but-2-ene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)


  Mrv1652309112222452D          

 10  9  0  0  0  0            999 V2000
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  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
M  END
Download

3D MOL for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.9720    0.1868    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.6016    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.1638   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -1.0067    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -0.2360    1.1491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    1.2355    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    0.7679   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -0.1978   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.5065    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -0.8455   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -0.3059   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    0.1124    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.2050   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -1.5616    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.8077   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -1.9748    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.3425   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.7159    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    1.9970    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    0.3249   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    1.6731   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.0450    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -0.1196    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    1.5552    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    0.4764    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -1.5224   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.1438   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -1.4971   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)


  Mrv1652309112222452D          

 10  9  0  0  0  0            999 V2000
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  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
  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
M  END
> <DATABASE_ID>
NP0319624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CCSCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3

> <INCHI_KEY>
QGWYQEOLIOJXDJ-UHFFFAOYSA-N

> <FORMULA>
C9H18S

> <MOLECULAR_WEIGHT>
158.3

> <EXACT_MASS>
158.112921754

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.94206705342215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3-methylbutyl)sulfanyl]but-2-ene

> <JCHEM_LOGP>
3.744826502000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.2485

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-methylbutyl)sulfanyl]but-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)

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PDB for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)
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SMILES for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)
CC=CCSCCC(C)C
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INCHI for NP0319624 (1-[(3-methylbutyl)sulfanyl]but-2-ene)
InChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3
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View in JSmol
Synonyms
ValueSource
1-[(3-Methylbutyl)sulphanyl]but-2-eneGenerator
Chemical FormulaC9H18S
Average Mass158.3000 Da
Monoisotopic Mass158.11292 Da
IUPAC Name1-[(3-methylbutyl)sulfanyl]but-2-ene
Traditional Name1-[(3-methylbutyl)sulfanyl]but-2-ene
CAS Registry NumberNot Available
SMILES
CC=CCSCCC(C)C
InChI Identifier
InChI=1S/C9H18S/c1-4-5-7-10-8-6-9(2)3/h4-5,9H,6-8H2,1-3H3
InChI KeyQGWYQEOLIOJXDJ-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
Mephitis mephitisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassDialkylthioethers  
Direct ParentDialkylthioethers  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • 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
logP3.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.25 m³·mol⁻¹ChemAxon
Polarizability20.94 ųChemAxon
Number of Rings0ChemAxon
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 Compound163192317  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]