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Showing NP-Card for S-Ethyl 2-acetylaminoethanethioate (NP0333885)

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Record Information
Version2.0
Created at2024-09-09 21:06:40 UTC
Updated at2024-09-09 21:06:41 UTC
NP-MRD IDNP0333885
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-Ethyl 2-acetylaminoethanethioate
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)


  Mrv1533007151515362D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  4  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)

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3D SDF for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)

  Mrv1533007151515362D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  4  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSC(=O)CN=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
LLRORYLEZABTBA-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.22

> <EXACT_MASS>
161.051049772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.631004257505218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.644528726333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.996704067524825

> <JCHEM_PKA_STRONGEST_BASIC>
2.48794544841412

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
41.831500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)
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PDB for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1   10                                                       
CONECT    4    6    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    3    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)
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SMILES for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)
CCSC(=O)CN=C(C)O
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INCHI for NP0333885 (S-Ethyl 2-acetylaminoethanethioate)
InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
S-Ethyl 2-acetylaminoethanethioic acidGenerator
Chemical FormulaC6H11NO2S
Average Mass161.2200 Da
Monoisotopic Mass161.05105 Da
IUPAC NameN-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid
Traditional NameN-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CCSC(=O)CN=C(C)O
InChI Identifier
InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
InChI KeyLLRORYLEZABTBA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids and derivatives  
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
    • 

  • Acetamide
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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
logP0.74ALOGPS
logP0.64ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)6ChemAxon
pKa (Strongest Basic)2.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.83 m³·mol⁻¹ChemAxon
Polarizability16.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009371  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15553243  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available