Showing NP-Card for Methylthiomethyl butyrate (NP0336813)

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Record Information
Version2.0
Created at2024-09-11 07:55:43 UTC
Updated at2024-09-11 07:55:43 UTC
NP-MRD IDNP0336813
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylthiomethyl butyrate
DescriptionMethylthiomethyl butyrate, also known as fema 3879 or methyl 2-methylthiobutyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methylthiomethyl butyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methylthiomethyl butyrate is a fruity, metallic, and musty tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336813 (Methylthiomethyl butyrate)

  Mrv0541 05061310222D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for NP0336813 (Methylthiomethyl butyrate)

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3D SDF for NP0336813 (Methylthiomethyl butyrate)
  Mrv0541 05061310222D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCSC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3

> <INCHI_KEY>
PGAUNUCMBMQPFT-UHFFFAOYSA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.223

> <EXACT_MASS>
148.055800318

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.030565210132945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)methyl butanoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.7650645353333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060583087936856

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.707300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)methyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336813 (Methylthiomethyl butyrate)
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PDB for NP0336813 (Methylthiomethyl butyrate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    8    9                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    5    6                                                       
CONECT    9    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0336813 (Methylthiomethyl butyrate)
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SMILES for NP0336813 (Methylthiomethyl butyrate)
CCCC(=O)OCSC
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INCHI for NP0336813 (Methylthiomethyl butyrate)
InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
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Synonyms
ValueSource
Methylthiomethyl butyric acidGenerator
(Methylthio)methyl butyrateHMDB
FEMA 3879HMDB
Methyl 2-methylthiobutyrateHMDB
Chemical FormulaC6H12O2S
Average Mass148.2230 Da
Monoisotopic Mass148.05580 Da
IUPAC Name(methylsulfanyl)methyl butanoate
Traditional Name(methylsulfanyl)methyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCSC
InChI Identifier
InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3
InChI KeyPGAUNUCMBMQPFT-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Monothioacetal
    • 

  • 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
logP1.52ALOGPS
logP1.77ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.71 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038299  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017628  
KNApSAcK IDNot Available
Chemspider ID2286047  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3018539  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References