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Showing NP-Card for Dihydro-4-mercapto-3(2H)-furanone (NP0338192)

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Record Information
Version2.0
Created at2024-09-11 14:16:20 UTC
Updated at2024-09-11 14:16:21 UTC
NP-MRD IDNP0338192
Secondary Accession NumbersNone
Natural Product Identification
Common NameDihydro-4-mercapto-3(2H)-furanone
Description Based on a literature review very few articles have been published on Dihydro-4-mercapto-3(2H)-furanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)


  Mrv2104 05262316482D          

  7  7  0  0  0  0            999 V2000
    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
    0.9803   -0.1553    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)

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3D SDF for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)

  Mrv2104 05262316482D          

  7  7  0  0  0  0            999 V2000
    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
    0.9803   -0.1553    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SC1COCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2

> <INCHI_KEY>
CBMFNAVNFZNJMZ-UHFFFAOYNA-N

> <FORMULA>
C4H6O2S

> <MOLECULAR_WEIGHT>
118.15

> <EXACT_MASS>
118.008850607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.955368273695735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanyloxolan-3-one

> <JCHEM_LOGP>
0.19915503166666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.704666491793063

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.213516147575355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185983591327728

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
28.253700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfanyloxolan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)
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PDB for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)
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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.830  -0.290   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
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    4    5                                                  
CONECT    4    2    3    7                                                  
CONECT    5    3                                                            
CONECT    6    1    2                                                       
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)
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SMILES for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)
SC1COCC1=O
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INCHI for NP0338192 (Dihydro-4-mercapto-3(2H)-furanone)
InChI=1/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2
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SynonymsNot Available
Chemical FormulaC4H6O2S
Average Mass118.1500 Da
Monoisotopic Mass118.00885 Da
IUPAC Name4-sulfanyloxolan-3-one
Traditional Name4-sulfanyloxolan-3-one
CAS Registry NumberNot Available
SMILES
SC1COCC1=O
InChI Identifier
InChI=1/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2
InChI KeyCBMFNAVNFZNJMZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.2ChemAxon
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.25 m³·mol⁻¹ChemAxon
Polarizability10.96 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