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Showing NP-Card for 3-(Methylthio)butanal (NP0338056)

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Record Information
Version2.0
Created at2024-09-11 13:38:37 UTC
Updated at2024-09-11 13:38:38 UTC
NP-MRD IDNP0338056
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(Methylthio)butanal
Description3-(Methylthio)butanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)butanal was first documented in 2024 (PMID: 38623438). Based on a literature review very few articles have been published on 3-(Methylthio)butanal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338056 (3-(Methylthio)butanal)


  Mrv2104 05262316102D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0338056 (3-(Methylthio)butanal)

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3D SDF for NP0338056 (3-(Methylthio)butanal)

  Mrv2104 05262316102D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
NCBDFIPMWRKPDU-UHFFFAOYNA-N

> <FORMULA>
C5H10OS

> <MOLECULAR_WEIGHT>
118.19

> <EXACT_MASS>
118.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.867803727719911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylsulfanyl)butanal

> <JCHEM_LOGP>
0.9889783899999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.44589526654422

> <JCHEM_PKA_STRONGEST_BASIC>
-6.968908207680957

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.2675

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylthio)butanal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338056 (3-(Methylthio)butanal)
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PDB for NP0338056 (3-(Methylthio)butanal)
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       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3    7                                                  
CONECT    6    4                                                            
CONECT    7    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0338056 (3-(Methylthio)butanal)
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SMILES for NP0338056 (3-(Methylthio)butanal)
CSC(C)CC=O
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INCHI for NP0338056 (3-(Methylthio)butanal)
InChI=1/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC5H10OS
Average Mass118.1900 Da
Monoisotopic Mass118.04524 Da
IUPAC Name3-(methylsulfanyl)butanal
Traditional Name3-(methylthio)butanal
CAS Registry NumberNot Available
SMILES
CSC(C)CC=O
InChI Identifier
InChI=1/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3
InChI KeyNCBDFIPMWRKPDU-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 alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-hydrogen aldehydes  
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
    • 

  • 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
logP0.99ChemAxon
pKa (Strongest Acidic)17.45ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.27 m³·mol⁻¹ChemAxon
Polarizability12.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 References
  1. Seo WH, You Y, Baek HH: Changes in volatile flavor compounds of Kimchi cabbage (Brassica rapa subsp. pekinensis) during salting and fermentation. Food Sci Biotechnol. 2023 Nov 24;33(7):1623-1632. doi:  10.1007/s10068-023-01469-w. eCollection 2024 Jun. [PubMed:38623438  ]