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Showing NP-Card for 4-Mercapto-2-butanone (NP0338314)

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Record Information
Version2.0
Created at2024-09-11 14:52:08 UTC
Updated at2024-09-11 14:52:08 UTC
NP-MRD IDNP0338314
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Mercapto-2-butanone
Description4-Mercapto-2-butanone, also known as 2-keto-4-butanethiol or 2-thiahexan-5-one, 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. 4-Mercapto-2-butanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Mercapto-2-butanone is an onion and sulfurous tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338314 (4-Mercapto-2-butanone)


  Mrv0541 05061312192D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for NP0338314 (4-Mercapto-2-butanone)

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3D SDF for NP0338314 (4-Mercapto-2-butanone)

  Mrv0541 05061312192D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3

> <INCHI_KEY>
LBFXPJUFQGXMJY-UHFFFAOYSA-N

> <FORMULA>
C4H8OS

> <MOLECULAR_WEIGHT>
104.171

> <EXACT_MASS>
104.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.256945147132173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylbutan-2-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.7774138946666664

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.73850031624613

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134874394826184

> <JCHEM_PKA_STRONGEST_BASIC>
-7.289205205879888

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.625000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfanylbutan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338314 (4-Mercapto-2-butanone)
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PDB for NP0338314 (4-Mercapto-2-butanone)
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       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    4                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0338314 (4-Mercapto-2-butanone)
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SMILES for NP0338314 (4-Mercapto-2-butanone)
CC(=O)CCS
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INCHI for NP0338314 (4-Mercapto-2-butanone)
InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
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Synonyms
ValueSource
1-Mercaptobutan-3-oneHMDB
2-Keto-4-butanethiolHMDB
2-Thiahexan-5-oneHMDB
FEMA 3357HMDB
4-Sulphanylbutan-2-oneGenerator
Chemical FormulaC4H8OS
Average Mass104.1710 Da
Monoisotopic Mass104.02959 Da
IUPAC Name4-sulfanylbutan-2-one
Traditional Name4-sulfanylbutan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)CCS
InChI Identifier
InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
InChI KeyLBFXPJUFQGXMJY-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
    • 

  • Alkylthiol
    • 

  • 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
logP0.83ALOGPS
logP0.78ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)10.13ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.62 m³·mol⁻¹ChemAxon
Polarizability11.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041015  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020879  
KNApSAcK IDNot Available
Chemspider ID55796  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61936  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available