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Showing NP-Card for 1-Mercapto-2-propanone (NP0337515)

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Record Information
Version2.0
Created at2024-09-11 11:11:50 UTC
Updated at2024-09-11 11:11:50 UTC
NP-MRD IDNP0337515
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Mercapto-2-propanone
Description1-Mercapto-2-propanone, also known as 1-sulfanylacetone or 2-oxopropanethiol, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-Mercapto-2-propanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337515 (1-Mercapto-2-propanone)


  Mrv0541 02241217422D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
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3D MOL for NP0337515 (1-Mercapto-2-propanone)

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3D SDF for NP0337515 (1-Mercapto-2-propanone)

  Mrv0541 02241217422D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3

> <INCHI_KEY>
USVCRBGYQRVTNK-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.213649173653284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-sulfanylpropan-2-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3328452296666665

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.70021659010617

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.602243715693449

> <JCHEM_PKA_STRONGEST_BASIC>
-7.480842943909213

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
24.024

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-sulfanylpropan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337515 (1-Mercapto-2-propanone)
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PDB for NP0337515 (1-Mercapto-2-propanone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -2.003   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.616   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.003   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0337515 (1-Mercapto-2-propanone)
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SMILES for NP0337515 (1-Mercapto-2-propanone)
CC(=O)CS
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INCHI for NP0337515 (1-Mercapto-2-propanone)
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
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View in JSmol
Synonyms
ValueSource
1-SulfanylacetoneHMDB
2-OxopropanethiolHMDB
Acetonyl mercaptanHMDB
FEMA 3856HMDB
Mercapto-2-propanoneHMDB
MercaptoacetoneHMDB
MercaptopropanoneHMDB
1-Sulphanylpropan-2-oneGenerator
Chemical FormulaC3H6OS
Average Mass90.1440 Da
Monoisotopic Mass90.01394 Da
IUPAC Name1-sulfanylpropan-2-one
Traditional Name1-sulfanylpropan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)CS
InChI Identifier
InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3
InChI KeyUSVCRBGYQRVTNK-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 ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Alkylthiol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.81ALOGPS
logP0.33ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)9.6ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.02 m³·mol⁻¹ChemAxon
Polarizability9.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030025  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001321  
KNApSAcK IDNot Available
Chemspider ID453707  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520144  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available