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Showing NP-Card for (+/-)-Ethyl 3-mercapto-2-methylbutanoate (NP0333887)

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Record Information
Version2.0
Created at2024-09-09 21:07:15 UTC
Updated at2024-09-09 21:07:15 UTC
NP-MRD IDNP0333887
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-Ethyl 3-mercapto-2-methylbutanoate
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)


  Mrv2104 05242323392D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

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3D SDF for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

  Mrv2104 05242323392D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333887

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3

> <INCHI_KEY>
YWBKQHMUWNMQOP-UHFFFAOYNA-N

> <FORMULA>
C7H14O2S

> <MOLECULAR_WEIGHT>
162.25

> <EXACT_MASS>
162.071450865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.981080797971764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-methyl-3-sulfanylbutanoate

> <JCHEM_LOGP>
1.806273721333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980231058176336

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080001145060382

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.634100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-methyl-3-sulfanylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)
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PDB for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       4.565  -2.874   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    9                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5   10                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    4    7                                                       
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)
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SMILES for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)
CCOC(=O)C(C)C(C)S
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INCHI for NP0333887 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)
InChI=1/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14O2S
Average Mass162.2500 Da
Monoisotopic Mass162.07145 Da
IUPAC Nameethyl 2-methyl-3-sulfanylbutanoate
Traditional Nameethyl 2-methyl-3-sulfanylbutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)C(C)S
InChI Identifier
InChI=1/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
InChI KeyYWBKQHMUWNMQOP-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
logP1.81ChemAxon
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.63 m³·mol⁻¹ChemAxon
Polarizability17.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available