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Showing NP-Card for (S)-3-Mercaptohexyl butyrate (NP0338242)

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Record Information
Version2.0
Created at2024-09-11 14:33:27 UTC
Updated at2024-09-11 14:33:27 UTC
NP-MRD IDNP0338242
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-3-Mercaptohexyl butyrate
Description(S)-3-Mercaptohexyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on (S)-3-Mercaptohexyl butyrate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338242 ((S)-3-Mercaptohexyl butyrate)


  Mrv2104 05262317052D          

 13 12  0  0  0  0            999 V2000
   -3.5063   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -4.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6484   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -3.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -3.5062    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  6  0  0  0
  8 13  2  0  0  0  0
M  END
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3D MOL for NP0338242 ((S)-3-Mercaptohexyl butyrate)

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3D SDF for NP0338242 ((S)-3-Mercaptohexyl butyrate)

  Mrv2104 05262317052D          

 13 12  0  0  0  0            999 V2000
   -3.5063   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -4.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6484   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -3.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -3.5062    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  6  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](S)CCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/s2

> <INCHI_KEY>
TZNJKOLXWHXDAF-IMWMWJONNA-N

> <FORMULA>
C10H20O2S

> <MOLECULAR_WEIGHT>
204.33

> <EXACT_MASS>
204.118401058

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.29301742543751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-sulfanylhexyl butanoate

> <JCHEM_LOGP>
2.968768096999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046145108005737

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032698974049615

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.42

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-sulfanylhexyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338242 ((S)-3-Mercaptohexyl butyrate)
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PDB for NP0338242 ((S)-3-Mercaptohexyl butyrate)
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      -6.545  -8.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.211  -8.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.878  -8.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.544  -8.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.210  -8.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.123  -8.085   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.457  -8.855   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.791  -8.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.124  -8.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.458  -8.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792  -8.855   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -2.544  -6.545   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       2.791  -6.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    4                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0338242 ((S)-3-Mercaptohexyl butyrate)
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SMILES for NP0338242 ((S)-3-Mercaptohexyl butyrate)
CCC[C@H](S)CCOC(=O)CCC
Download
INCHI for NP0338242 ((S)-3-Mercaptohexyl butyrate)
InChI=1/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/s2
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Synonyms
ValueSource
(S)-3-Mercaptohexyl butyric acidGenerator
Chemical FormulaC10H20O2S
Average Mass204.3300 Da
Monoisotopic Mass204.11840 Da
IUPAC Name(3S)-3-sulfanylhexyl butanoate
Traditional Name(3S)-3-sulfanylhexyl butanoate
CAS Registry NumberNot Available
SMILES
CCC[C@H](S)CCOC(=O)CCC
InChI Identifier
InChI=1/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/s2
InChI KeyTZNJKOLXWHXDAF-IMWMWJONNA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.97ChemAxon
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.42 m³·mol⁻¹ChemAxon
Polarizability24.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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