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Showing NP-Card for ehtane-1, 1-dithiol (NP0083986)

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Record Information
Version2.0
Created at2022-04-29 04:51:43 UTC
Updated at2022-04-29 04:51:43 UTC
NP-MRD IDNP0083986
Secondary Accession NumbersNone
Natural Product Identification
Common Nameehtane-1, 1-dithiol
DescriptionEthane-1,1-dithiol, also known as 1,1-ethanedithiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Ethane-1,1-dithiol is a very weakly acidic compound (based on its pKa). Ethane-1,1-dithiol is a meaty and roasted tasting compound. ehtane-1, 1-dithiol is found in Durio zibethinus . Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083986 (ehtane-1, 1-dithiol)


  Mrv0541 05061306262D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for NP0083986 (ehtane-1, 1-dithiol)

     RDKit          3D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.3862   -0.7552    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.5709    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    1.7183   -0.6356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.3475   -0.3040 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.5336    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -1.0440   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -0.6452    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    1.0043    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    1.0660   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.7291   -1.2036 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for NP0083986 (ehtane-1, 1-dithiol)


  Mrv0541 05061306262D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(S)S

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3

> <INCHI_KEY>
DHBXNPKRAUYBTH-UHFFFAOYSA-N

> <FORMULA>
C2H6S2

> <MOLECULAR_WEIGHT>
94.199

> <EXACT_MASS>
93.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.035045465170725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-1,1-dithiol

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.2456546813333331

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.189681066869033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.31461641297827

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.503600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methyldithio)methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083986 (ehtane-1, 1-dithiol)

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PDB for NP0083986 (ehtane-1, 1-dithiol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0083986 (ehtane-1, 1-dithiol)
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SMILES for NP0083986 (ehtane-1, 1-dithiol)
CC(S)S
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INCHI for NP0083986 (ehtane-1, 1-dithiol)
InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3
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Synonyms
ValueSource
1,1-EthanedithiolHMDB
EthanedithiolHMDB
1,2-EthanedithiolMeSH
2-Mercaptoethanol disulfideMeSH
BisEDTMeSH
Bismuth ethanedithiolMeSH
EthandithiolMeSH
Chemical FormulaC2H6S2
Average Mass94.1990 Da
Monoisotopic Mass93.99109 Da
IUPAC Nameethane-1,1-dithiol
Traditional Name(methyldithio)methane
CAS Registry NumberNot Available
SMILES
CC(S)S
InChI Identifier
InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3
InChI KeyDHBXNPKRAUYBTH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Durio zibethinusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiols  
Sub ClassAlkylthiols  
Direct ParentAlkylthiols  
Alternative Parents
Substituents
  • Alkylthiol
    • 

  • 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
logP1.08ALOGPS
logP1.25ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.5 m³·mol⁻¹ChemAxon
Polarizability10.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032253  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009363  
KNApSAcK IDNot Available
Chemspider ID31030  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33645  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available