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Showing NP-Card for 4-Mercapto-5-methyl-3(2H)-thiophenone (NP0337359)

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Record Information
Version2.0
Created at2024-09-11 10:29:44 UTC
Updated at2024-09-11 10:29:44 UTC
NP-MRD IDNP0337359
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Mercapto-5-methyl-3(2H)-thiophenone
Description4-Mercapto-5-methyl-3(2H)-thiophenone belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. 4-Mercapto-5-methyl-3(2H)-thiophenone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)


  Mrv0541 05061311252D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
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3D MOL for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)

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3D SDF for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)

  Mrv0541 05061311252D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(S)C(=O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

> <INCHI_KEY>
PQKQGARVVUSJKY-UHFFFAOYSA-N

> <FORMULA>
C5H6OS2

> <MOLECULAR_WEIGHT>
146.231

> <EXACT_MASS>
145.986006194

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.367751125805114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4-sulfanyl-2,3-dihydrothiophen-3-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
0.6298750853333333

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.484947982674184

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.082144727585924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.517844536002927

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.1002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4-sulfanyl-2H-thiophen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)
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PDB for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)
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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -1.651   1.651   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4    8                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    5    6                                                  
CONECT    5    3    4    7                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)
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SMILES for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)
CC1=C(S)C(=O)CS1
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INCHI for NP0337359 (4-Mercapto-5-methyl-3(2H)-thiophenone)
InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
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Synonyms
ValueSource
5-Methyl-4-sulphanyl-2,3-dihydrothiophen-3-oneGenerator
Chemical FormulaC5H6OS2
Average Mass146.2310 Da
Monoisotopic Mass145.98601 Da
IUPAC Name5-methyl-4-sulfanyl-2,3-dihydrothiophen-3-one
Traditional Name5-methyl-4-sulfanyl-2H-thiophen-3-one
CAS Registry NumberNot Available
SMILES
CC1=C(S)C(=O)CS1
InChI Identifier
InChI=1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChI KeyPQKQGARVVUSJKY-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 vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassVinylogous thioesters  
Sub ClassNot Available
Direct ParentVinylogous thioesters  
Alternative Parents
Substituents
  • Vinylogous thioester
    • 

  • 2,3-dihydrothiophene
    • 

  • Cyclic ketone
    • 

  • Thioenolether
    • 

  • Ketone
    • 

  • Organoheterocyclic compound
    • 

  • Thioenol
    • 

  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP2.19ALOGPS
logP0.63ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.08ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.1 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039828  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019481  
KNApSAcK IDNot Available
Chemspider ID11471271  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22572175  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available