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Showing NP-Card for Ethyl 2-(methyldithio)propionate (NP0337041)

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Record Information
Version2.0
Created at2024-09-11 09:00:47 UTC
Updated at2024-09-11 09:00:47 UTC
NP-MRD IDNP0337041
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-(methyldithio)propionate
Description Based on a literature review very few articles have been published on Ethyl 2-(methyldithio)propionate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337041 (Ethyl 2-(methyldithio)propionate)


  Mrv2104 05262311332D          

 10  9  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for NP0337041 (Ethyl 2-(methyldithio)propionate)

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3D SDF for NP0337041 (Ethyl 2-(methyldithio)propionate)

  Mrv2104 05262311332D          

 10  9  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(C)SSC

> <INCHI_IDENTIFIER>
InChI=1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3

> <INCHI_KEY>
DZOQRCWJNNRVPT-UHFFFAOYNA-N

> <FORMULA>
C6H12O2S2

> <MOLECULAR_WEIGHT>
180.28

> <EXACT_MASS>
180.027871974

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.52306957995085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(methyldisulfanyl)propanoate

> <JCHEM_LOGP>
1.822232523666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.200987070531124

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.160000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(methyldisulfanyl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337041 (Ethyl 2-(methyldithio)propionate)
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PDB for NP0337041 (Ethyl 2-(methyldithio)propionate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.746  -0.357   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.255  -2.667   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.921  -1.897   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    8                                                       
CONECT    5    2    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    3   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0337041 (Ethyl 2-(methyldithio)propionate)
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SMILES for NP0337041 (Ethyl 2-(methyldithio)propionate)
CCOC(=O)C(C)SSC
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INCHI for NP0337041 (Ethyl 2-(methyldithio)propionate)
InChI=1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3
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Synonyms
ValueSource
Ethyl 2-(methyldithio)propionic acidGenerator
Chemical FormulaC6H12O2S2
Average Mass180.2800 Da
Monoisotopic Mass180.02787 Da
IUPAC Nameethyl 2-(methyldisulfanyl)propanoate
Traditional Nameethyl 2-(methyldisulfanyl)propanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)SSC
InChI Identifier
InChI=1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3
InChI KeyDZOQRCWJNNRVPT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.82ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.16 m³·mol⁻¹ChemAxon
Polarizability18.52 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available