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Showing NP-Card for Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone (NP0336368)

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Record Information
Version2.0
Created at2024-09-11 05:55:15 UTC
Updated at2024-09-11 05:55:16 UTC
NP-MRD IDNP0336368
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-4-mercapto-5-methyl-3(2H)-thiophenone
DescriptionDihydro-4-mercapto-5-methyl-3(2H)-thiophenone belongs to the class of organic compounds known as dihydrothiophenes. Dihydrothiophenes are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. Based on a literature review very few articles have been published on Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)


  Mrv2104 05262308272D          

  8  8  0  0  0  0            999 V2000
   -1.8846    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    0.9544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

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3D SDF for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)

  Mrv2104 05262308272D          

  8  8  0  0  0  0            999 V2000
   -1.8846    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    0.9544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1SC=C(O)C1S

> <INCHI_IDENTIFIER>
InChI=1/C5H8OS2/c1-3-5(7)4(6)2-8-3/h2-3,5-7H,1H3

> <INCHI_KEY>
BEYGIIYBQRJTSW-UHFFFAOYNA-N

> <FORMULA>
C5H8OS2

> <MOLECULAR_WEIGHT>
148.24

> <EXACT_MASS>
148.001657226

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.797753098651379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol

> <JCHEM_LOGP>
0.7498264459999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.790105665704221

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.320099209291863

> <JCHEM_PKA_STRONGEST_BASIC>
-5.70649343004602

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.6708

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)
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PDB for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)
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      -3.518   0.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.058   0.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.536  -0.929   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -4.291  -1.835   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.048  -0.929   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.962   1.784   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.585  -1.407   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.609   1.782   0.000  0.00  0.00           S+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    2                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)
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SMILES for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)
CC1SC=C(O)C1S
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INCHI for NP0336368 (Dihydro-4-mercapto-5-methyl-3(2H)-thiophenone)
InChI=1/C5H8OS2/c1-3-5(7)4(6)2-8-3/h2-3,5-7H,1H3
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SynonymsNot Available
Chemical FormulaC5H8OS2
Average Mass148.2400 Da
Monoisotopic Mass148.00166 Da
IUPAC Name5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol
Traditional Name5-methyl-4-sulfanyl-4,5-dihydrothiophen-3-ol
CAS Registry NumberNot Available
SMILES
CC1SC=C(O)C1S
InChI Identifier
InChI=1/C5H8OS2/c1-3-5(7)4(6)2-8-3/h2-3,5-7H,1H3
InChI KeyBEYGIIYBQRJTSW-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 dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrothiophenes  
Sub ClassNot Available
Direct ParentDihydrothiophenes  
Alternative Parents
Substituents
  • 2,3-dihydrothiophene
    • 

  • Thioenolether
    • 

  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • 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
logP0.75ChemAxon
pKa (Strongest Acidic)8.32ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.67 m³·mol⁻¹ChemAxon
Polarizability14.8 ųChemAxon
Number of Rings1ChemAxon
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