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Showing NP-Card for ethylsulfenate (NP0339897)

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Record Information
Version2.0
Created at2024-09-12 00:06:32 UTC
Updated at2024-09-12 00:06:32 UTC
NP-MRD IDNP0339897
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethylsulfenate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339897 (ethylsulfenate)


  Mrv1533005141521442D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
M  END
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3D MOL for NP0339897 (ethylsulfenate)

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3D SDF for NP0339897 (ethylsulfenate)

  Mrv1533005141521442D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
M  END
> <DATABASE_ID>
NP0339897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3

> <INCHI_KEY>
HRKZEUPYFXLVQW-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.13

> <EXACT_MASS>
78.013935987

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.133128607766764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-SO-thioperoxol

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.7825103459999998

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967679711841658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2503368940404593

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
20.858999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane-SO-thioperoxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0339897 (ethylsulfenate)
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PDB for NP0339897 (ethylsulfenate)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0339897 (ethylsulfenate)
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SMILES for NP0339897 (ethylsulfenate)
CCSO
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INCHI for NP0339897 (ethylsulfenate)
InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3
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View in JSmol
Synonyms
ValueSource
Ethylsulfenic acidGenerator
EthylsulphenateGenerator
Ethylsulphenic acidGenerator
Chemical FormulaC2H6OS
Average Mass78.1300 Da
Monoisotopic Mass78.01394 Da
IUPAC Nameethane-SO-thioperoxol
Traditional Nameethane-SO-thioperoxol
CAS Registry NumberNot Available
SMILES
CCSO
InChI Identifier
InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3
InChI KeyHRKZEUPYFXLVQW-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 s-alkylsulfenates. These are organosulfur compounds containing a sulfenic acid, where the sulfur atom is linked to an alkyl group. They have the general formula RSOH, where R is an alkyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganosulfenic acids and derivatives  
Sub ClassOrganosulfenic acids  
Direct ParentS-alkylsulfenates  
Alternative Parents
Substituents
  • S-alkylsulfenate
    • 

  • Sulfenyl compound
    • 

  • So-thioperoxol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.07ALOGPS
logP0.78ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.86 m³·mol⁻¹ChemAxon
Polarizability8.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030852  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13710589  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available