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Showing NP-Card for 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate (NP0338037)

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Record Information
Version2.0
Created at2024-09-11 13:33:41 UTC
Updated at2024-09-11 13:33:41 UTC
NP-MRD IDNP0338037
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(Methylsulfanyl)-1-oxopropan-2-yl acetate
Description1-(Methylsulfanyl)-1-oxopropan-2-yl acetate belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). Based on a literature review very few articles have been published on 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)


  Mrv2104 05262316052D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.8250    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
    2.8579    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
    2.1434   -0.4125    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  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 NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

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3D SDF for NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

  Mrv2104 05262316052D          

 10  9  0  0  0  0            999 V2000
    1.4289    0.8250    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
    2.8579    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
    2.1434   -0.4125    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3

> <INCHI_KEY>
BYXWIZRQYXPTSL-UHFFFAOYNA-N

> <FORMULA>
C6H10O3S

> <MOLECULAR_WEIGHT>
162.2

> <EXACT_MASS>
162.035065356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.934828123525152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)-1-oxopropan-2-yl acetate

> <JCHEM_LOGP>
0.8698194553333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.296198389324842

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
39.05610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-1-oxopropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)
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PDB for NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)
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       2.667   1.540   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  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   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    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6    9                                                  
CONECT    5    2    7    9                                                  
CONECT    6    4    8   10                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    4    5                                                       
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 NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)
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SMILES for NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)
CSC(=O)C(C)OC(C)=O
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INCHI for NP0338037 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)
InChI=1/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3
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Synonyms
ValueSource
1-(Methylsulfanyl)-1-oxopropan-2-yl acetic acidGenerator
1-(Methylsulphanyl)-1-oxopropan-2-yl acetateGenerator
1-(Methylsulphanyl)-1-oxopropan-2-yl acetic acidGenerator
Chemical FormulaC6H10O3S
Average Mass162.2000 Da
Monoisotopic Mass162.03507 Da
IUPAC Name1-(methylsulfanyl)-1-oxopropan-2-yl acetate
Traditional Name1-(methylsulfanyl)-1-oxopropan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CSC(=O)C(C)OC(C)=O
InChI Identifier
InChI=1/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3
InChI KeyBYXWIZRQYXPTSL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiocarboxylic acids and derivatives  
Sub ClassThioesters  
Direct ParentThioesters  
Alternative Parents
Substituents
  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid ester
    • 

  • Carboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.87ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.06 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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