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Showing NP-Card for 3-Acetyl-1,2-dithiolane (NP0337825)

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Record Information
Version2.0
Created at2024-09-11 12:37:56 UTC
Updated at2024-09-11 12:37:56 UTC
NP-MRD IDNP0337825
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Acetyl-1,2-dithiolane
Description Based on a literature review very few articles have been published on 3-Acetyl-1,2-dithiolane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337825 (3-Acetyl-1,2-dithiolane)


  Mrv2104 05262315102D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
   -0.1467    2.3518    0.0000 O   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
    1.2352    0.6294    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
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for NP0337825 (3-Acetyl-1,2-dithiolane)

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3D SDF for NP0337825 (3-Acetyl-1,2-dithiolane)

  Mrv2104 05262315102D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
   -0.1467    2.3518    0.0000 O   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
    1.2352    0.6294    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
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1CCSS1

> <INCHI_IDENTIFIER>
InChI=1/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3

> <INCHI_KEY>
OEBJHVCWENCTLE-UHFFFAOYNA-N

> <FORMULA>
C5H8OS2

> <MOLECULAR_WEIGHT>
148.24

> <EXACT_MASS>
148.001657226

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.79337985464818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,2-dithiolan-3-yl)ethan-1-one

> <JCHEM_LOGP>
1.1549586423333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.736184168898898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.566969571488276

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.3134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2-dithiolan-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337825 (3-Acetyl-1,2-dithiolane)
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PDB for NP0337825 (3-Acetyl-1,2-dithiolane)
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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   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   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    1    5    6                                                  
CONECT    5    2    4    8                                                  
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0337825 (3-Acetyl-1,2-dithiolane)
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SMILES for NP0337825 (3-Acetyl-1,2-dithiolane)
CC(=O)C1CCSS1
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INCHI for NP0337825 (3-Acetyl-1,2-dithiolane)
InChI=1/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC5H8OS2
Average Mass148.2400 Da
Monoisotopic Mass148.00166 Da
IUPAC Name1-(1,2-dithiolan-3-yl)ethan-1-one
Traditional Name1-(1,2-dithiolan-3-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1CCSS1
InChI Identifier
InChI=1/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3
InChI KeyOEBJHVCWENCTLE-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
logP1.15ChemAxon
pKa (Strongest Acidic)17.74ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.31 m³·mol⁻¹ChemAxon
Polarizability14.79 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 ReferencesNot Available