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Showing NP-Card for (Methylthio)acetone (NP0337640)

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Record Information
Version2.0
Created at2024-09-11 11:43:53 UTC
Updated at2024-09-11 11:43:53 UTC
NP-MRD IDNP0337640
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Methylthio)acetone
Description(Methylthio)acetone, also known as 2-thia-4-pentanone or fema 3882, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (Methylthio)acetone is an extremely weak basic (essentially neutral) compound (based on its pKa) (Methylthio)acetone is a melon tasting compound. Outside of the human body, (Methylthio)acetone has been detected, but not quantified in, fats and oils and pulses. This could make (methylthio)acetone a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337640 ((Methylthio)acetone)


  Mrv0541 02241218072D          

  6  5  0  0  0  0            999 V2000
   -0.7146    0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
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3D MOL for NP0337640 ((Methylthio)acetone)

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3D SDF for NP0337640 ((Methylthio)acetone)

  Mrv0541 02241218072D          

  6  5  0  0  0  0            999 V2000
   -0.7146    0.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3

> <INCHI_KEY>
UKFADLGENFFWHR-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.230511171914126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)propan-2-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7198544396666668

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.716851365715513

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485467801754057

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.674999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337640 ((Methylthio)acetone)
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PDB for NP0337640 ((Methylthio)acetone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -1.334   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.000   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668   1.154   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.668   1.154   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -1.154   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6                                                  
CONECT    4    1                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0337640 ((Methylthio)acetone)
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SMILES for NP0337640 ((Methylthio)acetone)
CSCC(C)=O
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INCHI for NP0337640 ((Methylthio)acetone)
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
(Methylthio)acetone, 8ciHMDB
1-(Methylthio)-2-propanone, 9ciHMDB
1-Methylsulfanyl-propan-2-oneHMDB
1-Methylthio-2-propanoneHMDB
2-Thia-4-pentanoneHMDB
FEMA 3882HMDB
1-(Methylsulphanyl)propan-2-oneGenerator
Chemical FormulaC4H8OS
Average Mass104.1710 Da
Monoisotopic Mass104.02959 Da
IUPAC Name1-(methylsulfanyl)propan-2-one
Traditional Name1-(methylsulfanyl)propan-2-one
CAS Registry NumberNot Available
SMILES
CSCC(C)=O
InChI Identifier
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChI KeyUKFADLGENFFWHR-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 ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur 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
logP1.08ALOGPS
logP0.72ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)18.72ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.68 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040170  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019880  
KNApSAcK IDNot Available
Chemspider ID4936052  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430713  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available