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Showing NP-Card for xi-2-Acetylthietane (NP0335230)

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Record Information
Version2.0
Created at2024-09-11 00:39:13 UTC
Updated at2024-09-11 00:39:13 UTC
NP-MRD IDNP0335230
Secondary Accession NumbersNone
Natural Product Identification
Common Namexi-2-Acetylthietane
DescriptionXi-2-Acetylthietane belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on xi-2-Acetylthietane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335230 (xi-2-Acetylthietane)


  Mrv2104 05262303112D          

  7  7  0  0  0  0            999 V2000
   -1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for NP0335230 (xi-2-Acetylthietane)

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3D SDF for NP0335230 (xi-2-Acetylthietane)

  Mrv2104 05262303112D          

  7  7  0  0  0  0            999 V2000
   -1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1CCS1

> <INCHI_IDENTIFIER>
InChI=1/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3

> <INCHI_KEY>
LHLNSXFHEGETML-UHFFFAOYNA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.18

> <EXACT_MASS>
116.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.225845259858374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(thietan-2-yl)ethan-1-one

> <JCHEM_LOGP>
0.7164675586666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.559818813484288

> <JCHEM_PKA_STRONGEST_BASIC>
-7.550851148759342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.365900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(thietan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335230 (xi-2-Acetylthietane)
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PDB for NP0335230 (xi-2-Acetylthietane)
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      -2.104  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -1.925   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.566  -1.925   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -0.566  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.769   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.769   1.925   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    1    3    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0335230 (xi-2-Acetylthietane)
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SMILES for NP0335230 (xi-2-Acetylthietane)
CC(=O)C1CCS1
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INCHI for NP0335230 (xi-2-Acetylthietane)
InChI=1/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC5H8OS
Average Mass116.1800 Da
Monoisotopic Mass116.02959 Da
IUPAC Name1-(thietan-2-yl)ethan-1-one
Traditional Name1-(thietan-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1CCS1
InChI Identifier
InChI=1/C5H8OS/c1-4(6)5-2-3-7-5/h5H,2-3H2,1H3
InChI KeyLHLNSXFHEGETML-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 thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassThietanes  
Sub ClassNot Available
Direct ParentThietanes  
Alternative Parents
Substituents
  • Thietane
    • 

  • Ketone
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.72ChemAxon
pKa (Strongest Acidic)18.56ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.37 m³·mol⁻¹ChemAxon
Polarizability12.23 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